ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate

C27H28N4O3 — CID 139561996

IUPACethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C
InChIInChI=1S/C27H28N4O3/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3/h5-14H,4,15-16,28H2,1-3H3,(H,30,33)
InChIKeyXVBQMRCEVMLMQQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.37
Rot. Bonds7

About ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate (PubChem CID 139561996) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
PubChem CID139561996
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C
InChIInChI=1S/C27H28N4O3/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3/h5-14H,4,15-16,28H2,1-3H3,(H,30,33)
InChIKeyXVBQMRCEVMLMQQ-UHFFFAOYSA-N
XLogP4.37
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
CID 175480046
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
CID 139561951
ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane
CID 146237176
2-[2-[[8-[3-(aminomethyl)phenyl]imidazo[1,2-a]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561900
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid
CID 157333154
4-(aminomethyl)-N-(2-ethylphenyl)benzamide
CID 16782121
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 156569798
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate
CID 139561989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate (CID 139561996) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate?
The InChIKey is XVBQMRCEVMLMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3/h5-14H,4,15-16,28H2,1-3H3,(H,30,33).
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate has a molecular weight of 456.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).