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

C27H28N4O3 — CID 175480046

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
SMILESCC(=O)OCCc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C
InChIInChI=1S/C27H28N4O3/c1-17-29-25-15-22(14-23(26(25)31(17)3)21-9-6-7-19(13-21)16-28)27(33)30-24-10-5-4-8-20(24)11-12-34-18(2)32/h4-10,13-15H,11-12,16,28H2,1-3H3,(H,30,33)
InChIKeyWBQYHLCQWYUSNX-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.37
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate (PubChem CID 175480046) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
PubChem CID175480046
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
SMILESCC(=O)OCCc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C
InChIInChI=1S/C27H28N4O3/c1-17-29-25-15-22(14-23(26(25)31(17)3)21-9-6-7-19(13-21)16-28)27(33)30-24-10-5-4-8-20(24)11-12-34-18(2)32/h4-10,13-15H,11-12,16,28H2,1-3H3,(H,30,33)
InChIKeyWBQYHLCQWYUSNX-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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
CID 139561951
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
4-(aminomethyl)-N-(2-ethylphenyl)benzamide
CID 16782121
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
4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 156569798
ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane
CID 146237176
3,5-diacetamido-N-(2-propylphenyl)benzamide
CID 31869884
2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561917
ethyl 2-[[2-(2-methoxyethyl)phenyl]carbamoylamino]acetate
CID 102907562
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid
CID 121379625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate (CID 175480046) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate is CC(=O)OCCc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate?
The InChIKey is WBQYHLCQWYUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-29-25-15-22(14-23(26(25)31(17)3)21-9-6-7-19(13-21)16-28)27(33)30-24-10-5-4-8-20(24)11-12-34-18(2)32/h4-10,13-15H,11-12,16,28H2,1-3H3,(H,30,33).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate?
2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl 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 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate is sourced from PubChem (CID 175480046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).