2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone

C25H28ClN3O — CID 161364802

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone
SMILESNCC1(c2cccc(Cl)c2)CCC(CC(=O)c2ccc3c(c2)ncn3C2CC2)CC1
InChIInChI=1S/C25H28ClN3O/c26-20-3-1-2-19(14-20)25(15-27)10-8-17(9-11-25)12-24(30)18-4-7-23-22(13-18)28-16-29(23)21-5-6-21/h1-4,7,13-14,16-17,21H,5-6,8-12,15,27H2
InChIKeyLFHDOHYUABGTPI-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.68
Rot. Bonds6

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone (PubChem CID 161364802) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone
PubChem CID161364802
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone
SMILESNCC1(c2cccc(Cl)c2)CCC(CC(=O)c2ccc3c(c2)ncn3C2CC2)CC1
InChIInChI=1S/C25H28ClN3O/c26-20-3-1-2-19(14-20)25(15-27)10-8-17(9-11-25)12-24(30)18-4-7-23-22(13-18)28-16-29(23)21-5-6-21/h1-4,7,13-14,16-17,21H,5-6,8-12,15,27H2
InChIKeyLFHDOHYUABGTPI-UHFFFAOYSA-N
XLogP5.68
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone with MolForge

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Related Compounds

1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]benzimidazole-5-carboxamide;hydrochloride
CID 140604358
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone
CID 158880241
4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-amine
CID 69039976
N-[1-(3-chlorophenyl)cyclopropyl]-3-cyclopropylimidazo[4,5-b]pyridine-6-carboxamide
CID 176500437
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methoxypyridine-3-carboxamide
CID 70295338
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]cyclopropane-1-carboxamide;hydrochloride
CID 71184478
cyclopropyl-(1-cyclopropylbenzimidazol-5-yl)methanone
CID 82494686
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridine-4-carboxamide;hydrochloride
CID 71184788
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
methyl 6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 71184657
6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide;hydrochloride
CID 71184425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone (CID 161364802) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone is NCC1(c2cccc(Cl)c2)CCC(CC(=O)c2ccc3c(c2)ncn3C2CC2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone?
The InChIKey is LFHDOHYUABGTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O/c26-20-3-1-2-19(14-20)25(15-27)10-8-17(9-11-25)12-24(30)18-4-7-23-22(13-18)28-16-29(23)21-5-6-21/h1-4,7,13-14,16-17,21H,5-6,8-12,15,27H2.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone has a molecular weight of 421.97 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(1-cyclopropylbenzimidazol-5-yl)ethanone is sourced from PubChem (CID 161364802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).