N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide

C15H13ClN4O2 — CID 70094602

IUPACN-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide
SMILESNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H13ClN4O2/c16-10-3-6-13-12(7-10)19-15(22)20(13)14(21)18-11-4-1-9(8-17)2-5-11/h1-7H,8,17H2,(H,18,21)(H,19,22)
InChIKeyOPPJCJNBEOSBGC-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.52
Rot. Bonds2

About N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide

N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide (PubChem CID 70094602) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide
PubChem CID70094602
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC NameN-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide
SMILESNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H13ClN4O2/c16-10-3-6-13-12(7-10)19-15(22)20(13)14(21)18-11-4-1-9(8-17)2-5-11/h1-7H,8,17H2,(H,18,21)(H,19,22)
InChIKeyOPPJCJNBEOSBGC-UHFFFAOYSA-N
XLogP2.52
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
CID 142068065
5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide
CID 142067946
3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one
CID 70094432
6-chloro-3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117207534
6-[2-(diethylamino)ethyl]-2-oxo-N-(4-propan-2-ylphenyl)-3H-benzimidazole-1-carboxamide
CID 23393837
N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide
CID 66061825
6-chloro-3-(2-hydroxyethyl)-1H-benzimidazol-2-one
CID 21424819
diethyl 2-(4-chloroanilino)-3-[(1-ethyl-2-oxo-3H-benzimidazol-5-yl)amino]but-2-enedioate
CID 59017623
6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
CID 65037640
6-chloro-3-ethyl-1H-benzimidazol-2-one
CID 19437881
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide (CID 70094602) is N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide is NCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)ccc32)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide?
The InChIKey is OPPJCJNBEOSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c16-10-3-6-13-12(7-10)19-15(22)20(13)14(21)18-11-4-1-9(8-17)2-5-11/h1-7H,8,17H2,(H,18,21)(H,19,22).
What are the key properties of N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide?
N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide has a molecular weight of 316.75 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide is sourced from PubChem (CID 70094602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).