N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride

C18H26BrClN2O3 — CID 119612214

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)NC1CCCCC1CN.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-24-17-8-6-13(19)10-14(17)16(22)7-9-18(23)21-15-5-3-2-4-12(15)11-20;/h6,8,10,12,15H,2-5,7,9,11,20H2,1H3,(H,21,23);1H
InChIKeyCCRCVZSADKWSOB-UHFFFAOYSA-N
MW433.77 g/mol
LogP3.48
Rot. Bonds7

About N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride (PubChem CID 119612214) has the molecular formula C18H26BrClN2O3 and a molecular weight of 433.77 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride
PubChem CID119612214
Molecular FormulaC18H26BrClN2O3
Molecular Weight433.77 g/mol
Exact Mass432.08
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)NC1CCCCC1CN.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-24-17-8-6-13(19)10-14(17)16(22)7-9-18(23)21-15-5-3-2-4-12(15)11-20;/h6,8,10,12,15H,2-5,7,9,11,20H2,1H3,(H,21,23);1H
InChIKeyCCRCVZSADKWSOB-UHFFFAOYSA-N
XLogP3.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 119612216
N-[2-(aminomethyl)cyclopentyl]-3-(3-bromo-4-methoxyphenyl)propanamide
CID 119601994
N-[2-(aminomethyl)cyclohexyl]-2-(2,5-dimethoxyphenyl)acetamide;hydrochloride
CID 119610659
N-[2-(aminomethyl)cyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide;hydrochloride
CID 119610943
N-[2-(aminomethyl)cyclohexyl]-2,5-dimethoxybenzamide;hydrochloride
CID 119610574
4-(2-methoxy-5-methylphenyl)-N-(2-methylcyclohexyl)-4-oxobutanamide
CID 108796049
N-[2-(aminomethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)acetamide;hydrochloride
CID 119609283
N-[2-(aminomethyl)cyclohexyl]-3-(2-methoxyphenyl)propanamide;hydrochloride
CID 119609653
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
N-[2-(aminomethyl)cyclopentyl]-2,5-dimethoxybenzamide;hydrochloride
CID 119602527
N-(1-aminohexan-2-yl)-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride
CID 119668428
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride (CID 119612214) is N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride is COc1ccc(Br)cc1C(=O)CCC(=O)NC1CCCCC1CN.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride?
The InChIKey is CCRCVZSADKWSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.ClH/c1-24-17-8-6-13(19)10-14(17)16(22)7-9-18(23)21-15-5-3-2-4-12(15)11-20;/h6,8,10,12,15H,2-5,7,9,11,20H2,1H3,(H,21,23);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride has a molecular weight of 433.77 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(5-bromo-2-methoxyphenyl)-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 119612214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).