N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride

C20H31Cl2N3O2 — CID 119612583

IUPACN-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2CN)c1.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)11-18(25)23-14-8-9-16(21)15(10-14)19(26)24-17-7-5-4-6-13(17)12-22;/h8-10,13,17H,4-7,11-12,22H2,1-3H3,(H,23,25)(H,24,26);1H
InChIKeyDIHVXLYVHSYLDW-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.38
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride (PubChem CID 119612583) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
PubChem CID119612583
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2CN)c1.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)11-18(25)23-14-8-9-16(21)15(10-14)19(26)24-17-7-5-4-6-13(17)12-22;/h8-10,13,17H,4-7,11-12,22H2,1-3H3,(H,23,25)(H,24,26);1H
InChIKeyDIHVXLYVHSYLDW-UHFFFAOYSA-N
XLogP4.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(3,3-dimethylbutanoylamino)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119390511
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119525205
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 154848114
N-[2-(aminomethyl)cyclohexyl]-4-bromo-2-chlorobenzamide;hydrochloride
CID 119612232
5-[(2-aminoacetyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119283832
N-[2-(aminomethyl)cyclohexyl]-5-chloro-2-iodobenzamide
CID 103807257
N-[2-(aminomethyl)cyclopentyl]-2-chloro-4,5-difluorobenzamide
CID 119603606
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
N-(2-amino-2-ethylbutyl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 119644009
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
N-[3-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119381901
2-chloro-5-(3,3-dimethylbutanoylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
CID 126788691

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride (CID 119612583) is N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride is CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2CN)c1.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride?
The InChIKey is DIHVXLYVHSYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)11-18(25)23-14-8-9-16(21)15(10-14)19(26)24-17-7-5-4-6-13(17)12-22;/h8-10,13,17H,4-7,11-12,22H2,1-3H3,(H,23,25)(H,24,26);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride has a molecular weight of 416.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride is sourced from PubChem (CID 119612583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).