1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride

C21H24Cl2N4O — CID 140604358

IUPAC1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(n2cnc3cc(C(N)=O)ccc32)CC1
InChIInChI=1S/C21H23ClN4O.ClH/c22-16-3-1-2-15(11-16)21(12-23)8-6-17(7-9-21)26-13-25-18-10-14(20(24)27)4-5-19(18)26;/h1-5,10-11,13,17H,6-9,12,23H2,(H2,24,27);1H
InChIKeyUPXXJLOCBCFKFG-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.22
Rot. Bonds4

About 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride

1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride (PubChem CID 140604358) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride
PubChem CID140604358
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(n2cnc3cc(C(N)=O)ccc32)CC1
InChIInChI=1S/C21H23ClN4O.ClH/c22-16-3-1-2-15(11-16)21(12-23)8-6-17(7-9-21)26-13-25-18-10-14(20(24)27)4-5-19(18)26;/h1-5,10-11,13,17H,6-9,12,23H2,(H2,24,27);1H
InChIKeyUPXXJLOCBCFKFG-UHFFFAOYSA-N
XLogP4.22
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone
CID 161364802
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]cyclopropane-1-carboxamide;hydrochloride
CID 71184478
4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-amine
CID 69039976
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone
CID 158880241
methyl 6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 71184657
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridine-4-carboxamide;hydrochloride
CID 71184788
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride
CID 71184314
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methoxypyridine-3-carboxamide
CID 70295338
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride (CID 140604358) is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride is Cl.NCC1(c2cccc(Cl)c2)CCC(n2cnc3cc(C(N)=O)ccc32)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is UPXXJLOCBCFKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.ClH/c22-16-3-1-2-15(11-16)21(12-23)8-6-17(7-9-21)26-13-25-18-10-14(20(24)27)4-5-19(18)26;/h1-5,10-11,13,17H,6-9,12,23H2,(H2,24,27);1H.
What are the key properties of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride?
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 419.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 140604358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).