ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate

C27H31ClN4O5 — CID 59535725

IUPACethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
SMILESCCNCc1nc2cc(C(=O)c3oc4ccc(Cl)cc4c3N(CCCOC)C(=O)OCC)ccc2n1C
InChIInChI=1S/C27H31ClN4O5/c1-5-29-16-23-30-20-14-17(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/h8-11,14-15,29H,5-7,12-13,16H2,1-4H3
InChIKeyFGCRXVRUIONEEQ-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.31
Rot. Bonds11

About ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate

ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate (PubChem CID 59535725) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Nameethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
PubChem CID59535725
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Nameethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate
SMILESCCNCc1nc2cc(C(=O)c3oc4ccc(Cl)cc4c3N(CCCOC)C(=O)OCC)ccc2n1C
InChIInChI=1S/C27H31ClN4O5/c1-5-29-16-23-30-20-14-17(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/h8-11,14-15,29H,5-7,12-13,16H2,1-4H3
InChIKeyFGCRXVRUIONEEQ-UHFFFAOYSA-N
XLogP5.31
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
The IUPAC name of ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate (CID 59535725) is 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 ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
The canonical SMILES for ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate is CCNCc1nc2cc(C(=O)c3oc4ccc(Cl)cc4c3N(CCCOC)C(=O)OCC)ccc2n1C.
What is the InChIKey of ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
The InChIKey is FGCRXVRUIONEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-5-29-16-23-30-20-14-17(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/h8-11,14-15,29H,5-7,12-13,16H2,1-4H3.
What are the key properties of ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate?
ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate has a molecular weight of 527.02 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-chloro-2-[2-(ethylaminomethyl)-1-methylbenzimidazole-5-carbonyl]-1-benzofuran-3-yl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 59535725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).