tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene

C78H90FN11O13 — CID 158089118

IUPACtert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene
SMILESCCOc1ccc(-n2c([C@@H](C)NC(=O)OC(C)(C)C)nc3ccccc32)cc1.CCOc1ccc(Nc2ccccc2N)cc1.CCOc1ccc(Nc2ccccc2NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1.CCOc1ccc(Nc2ccccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C22H29N3O4.C22H27N3O3.C14H14N2O3.C14H16N2O.C6H4FNO2/c1-6-28-17-13-11-16(12-14-17)24-18-9-7-8-10-19(18)25-20(26)15(2)23-21(27)29-22(3,4)5;1-6-27-17-13-11-16(12-14-17)25-19-10-8-7-9-18(19)24-20(25)15(2)23-21(26)28-22(3,4)5;1-2-19-12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(17)18;1-2-17-12-9-7-11(8-10-12)16-14-6-4-3-5-13(14)15;7-5-3-1-2-4-6(5)8(9)10/h7-15,24H,6H2,1-5H3,(H,23,27)(H,25,26);7-15H,6H2,1-5H3,(H,23,26);3-10,15H,2H2,1H3;3-10,16H,2,15H2,1H3;1-4H/t2*15-;;;/m11.../s1
InChIKeyFNWMVKWLNOVWOO-LKGZUBSMSA-N
MW1408.64 g/mol
LogP18.57
Rot. Bonds22

About tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene

tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene (PubChem CID 158089118) has the molecular formula C78H90FN11O13 and a molecular weight of 1408.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene
PubChem CID158089118
Molecular FormulaC78H90FN11O13
Molecular Weight1408.64 g/mol
Exact Mass1407.67
IUPAC Nametert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene
SMILESCCOc1ccc(-n2c([C@@H](C)NC(=O)OC(C)(C)C)nc3ccccc32)cc1.CCOc1ccc(Nc2ccccc2N)cc1.CCOc1ccc(Nc2ccccc2NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1.CCOc1ccc(Nc2ccccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C22H29N3O4.C22H27N3O3.C14H14N2O3.C14H16N2O.C6H4FNO2/c1-6-28-17-13-11-16(12-14-17)24-18-9-7-8-10-19(18)25-20(26)15(2)23-21(27)29-22(3,4)5;1-6-27-17-13-11-16(12-14-17)25-19-10-8-7-9-18(19)24-20(25)15(2)23-21(26)28-22(3,4)5;1-2-19-12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(17)18;1-2-17-12-9-7-11(8-10-12)16-14-6-4-3-5-13(14)15;7-5-3-1-2-4-6(5)8(9)10/h7-15,24H,6H2,1-5H3,(H,23,27)(H,25,26);7-15H,6H2,1-5H3,(H,23,26);3-10,15H,2H2,1H3;3-10,16H,2,15H2,1H3;1-4H/t2*15-;;;/m11.../s1
InChIKeyFNWMVKWLNOVWOO-LKGZUBSMSA-N
XLogP18.57
TPSA308.89 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.64
LogP ≤ 518.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
2-(4-ethoxyphenoxy)-N-(2-nitrophenyl)propanamide
CID 53267271
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 77456126
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene?
The IUPAC name of tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene (CID 158089118) is tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene is CCOc1ccc(-n2c([C@@H](C)NC(=O)OC(C)(C)C)nc3ccccc32)cc1.CCOc1ccc(Nc2ccccc2N)cc1.CCOc1ccc(Nc2ccccc2NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1.CCOc1ccc(Nc2ccccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene?
The InChIKey is FNWMVKWLNOVWOO-LKGZUBSMSA-N. The full InChI is InChI=1S/C22H29N3O4.C22H27N3O3.C14H14N2O3.C14H16N2O.C6H4FNO2/c1-6-28-17-13-11-16(12-14-17)24-18-9-7-8-10-19(18)25-20(26)15(2)23-21(27)29-22(3,4)5;1-6-27-17-13-11-16(12-14-17)25-19-10-8-7-9-18(19)24-20(25)15(2)23-21(26)28-22(3,4)5;1-2-19-12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(17)18;1-2-17-12-9-7-11(8-10-12)16-14-6-4-3-5-13(14)15;7-5-3-1-2-4-6(5)8(9)10/h7-15,24H,6H2,1-5H3,(H,23,27)(H,25,26);7-15H,6H2,1-5H3,(H,23,26);3-10,15H,2H2,1H3;3-10,16H,2,15H2,1H3;1-4H/t2*15-;;;/m11.../s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene?
tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene has a molecular weight of 1408.64 g/mol, XLogP of 18.57, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-(4-ethoxyanilino)anilino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(1R)-1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]ethyl]carbamate;2-N-(4-ethoxyphenyl)benzene-1,2-diamine;N-(4-ethoxyphenyl)-2-nitroaniline;1-fluoro-2-nitrobenzene is sourced from PubChem (CID 158089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).