tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate

C84H98Cl3N13O16 — CID 157178202

IUPACtert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
SMILESCCNCc1nc2cc(-c3nc(=O)n(CCCOC)c4c3oc3ccc(Cl)cc34)ccc2n1C.CCNCc1nc2cc(C(=O)c3oc4ccc(Cl)cc4c3N(CCCOC)C(=O)OCC)ccc2n1C.CCOC(=O)N(CCCOC)c1c(C(=O)c2ccc(NC)c(NC(=O)CN(CC)C(=O)OC(C)(C)C)c2)oc2ccc(Cl)cc12
InChIInChI=1S/C32H41ClN4O8.C27H31ClN4O5.C25H26ClN5O3/c1-8-36(30(40)45-32(3,4)5)19-26(38)35-24-17-20(11-13-23(24)34-6)28(39)29-27(22-18-21(33)12-14-25(22)44-29)37(15-10-16-42-7)31(41)43-9-2;1-5-29-16-23-30-20-14-17(8-10-21(20)31(23)3)25(33)26-24(19-15-18(28)9-11-22(19)37-26)32(12-7-13-35-4)27(34)36-6-2;1-4-27-14-21-28-18-12-15(6-8-19(18)30(21)2)22-24-23(17-13-16(26)7-9-20(17)34-24)31(25(32)29-22)10-5-11-33-3/h11-14,17-18,34H,8-10,15-16,19H2,1-7H3,(H,35,38);8-11,14-15,29H,5-7,12-13,16H2,1-4H3;6-9,12-13,27H,4-5,10-11,14H2,1-3H3
InChIKeyAOGNFKHLNBKKOT-UHFFFAOYSA-N
MW1652.14 g/mol
LogP16.36
Rot. Bonds32

About tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate

tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate (PubChem CID 157178202) has the molecular formula C84H98Cl3N13O16 and a molecular weight of 1652.14 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
PubChem CID157178202
Molecular FormulaC84H98Cl3N13O16
Molecular Weight1652.14 g/mol
Exact Mass1649.63
IUPAC Nametert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
SMILESCCNCc1nc2cc(-c3nc(=O)n(CCCOC)c4c3oc3ccc(Cl)cc34)ccc2n1C.CCNCc1nc2cc(C(=O)c3oc4ccc(Cl)cc4c3N(CCCOC)C(=O)OCC)ccc2n1C.CCOC(=O)N(CCCOC)c1c(C(=O)c2ccc(NC)c(NC(=O)CN(CC)C(=O)OC(C)(C)C)c2)oc2ccc(Cl)cc12
InChIInChI=1S/C32H41ClN4O8.C27H31ClN4O5.C25H26ClN5O3/c1-8-36(30(40)45-32(3,4)5)19-26(38)35-24-17-20(11-13-23(24)34-6)28(39)29-27(22-18-21(33)12-14-25(22)44-29)37(15-10-16-42-7)31(41)43-9-2;1-5-29-16-23-30-20-14-17(8-10-21(20)31(23)3)25(33)26-24(19-15-18(28)9-11-22(19)37-26)32(12-7-13-35-4)27(34)36-6-2;1-4-27-14-21-28-18-12-15(6-8-19(18)30(21)2)22-24-23(17-13-16(26)7-9-20(17)34-24)31(25(32)29-22)10-5-11-33-3/h11-14,17-18,34H,8-10,15-16,19H2,1-7H3,(H,35,38);8-11,14-15,29H,5-7,12-13,16H2,1-4H3;6-9,12-13,27H,4-5,10-11,14H2,1-3H3
InChIKeyAOGNFKHLNBKKOT-UHFFFAOYSA-N
XLogP16.36
TPSA325.59 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.14
LogP ≤ 516.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate with MolForge

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Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-chloro-1-benzofuran-2-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 160675440
8-Chloro-4-[2-(ethylaminomethyl)-1-methyl-benzimidazol-5-yl]-1-(3-methoxypropyl)benzofuro[3,2-d]pyrimidin-2-one
CID 59535803
ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
CID 59535725
5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 137416143
5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide
CID 146251405
5-chloro-N-[5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide
CID 156508770
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one
CID 157265660
5-chloro-N-[5,6-dichloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide;5-chloro-N-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]-1-benzofuran-2-carboxamide;N-[1-(2-pyrrolidin-2-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide
CID 157304168
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate
CID 157798334
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one
CID 159114445
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate
CID 159134867
4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
CID 159393054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate (CID 157178202) is tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate is CCNCc1nc2cc(-c3nc(=O)n(CCCOC)c4c3oc3ccc(Cl)cc34)ccc2n1C.CCNCc1nc2cc(C(=O)c3oc4ccc(Cl)cc4c3N(CCCOC)C(=O)OCC)ccc2n1C.CCOC(=O)N(CCCOC)c1c(C(=O)c2ccc(NC)c(NC(=O)CN(CC)C(=O)OC(C)(C)C)c2)oc2ccc(Cl)cc12.
What is the InChIKey of tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
The InChIKey is AOGNFKHLNBKKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O8.C27H31ClN4O5.C25H26ClN5O3/c1-8-36(30(40)45-32(3,4)5)19-26(38)35-24-17-20(11-13-23(24)34-6)28(39)29-27(22-18-21(33)12-14-25(22)44-29)37(15-10-16-42-7)31(41)43-9-2;1-5-29-16-23-30-20-14-17(8-10-21(20)31(23)3)25(33)26-24(19-15-18(28)9-11-22(19)37-26)32(12-7-13-35-4)27(34)36-6-2;1-4-27-14-21-28-18-12-15(6-8-19(18)30(21)2)22-24-23(17-13-16(26)7-9-20(17)34-24)31(25(32)29-22)10-5-11-33-3/h11-14,17-18,34H,8-10,15-16,19H2,1-7H3,(H,35,38);8-11,14-15,29H,5-7,12-13,16H2,1-4H3;6-9,12-13,27H,4-5,10-11,14H2,1-3H3.
What are the key properties of tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate has a molecular weight of 1652.14 g/mol, XLogP of 16.36, 32 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[5-chloro-3-[ethoxycarbonyl(3-methoxypropyl)amino]-1-benzofuran-2-carbonyl]-2-(methylamino)anilino]-2-oxoethyl]-N-ethylcarbamate;8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one;ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 157178202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).