N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride

C18H28ClN3O2 — CID 119483760

IUPACN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NC(C(=O)N2CCC(CN)C2)C(C)C)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-12(2)16(18(23)21-8-7-14(10-19)11-21)20-17(22)15-6-4-5-13(3)9-15;/h4-6,9,12,14,16H,7-8,10-11,19H2,1-3H3,(H,20,22);1H
InChIKeyGLEUQDSIONHXKY-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.98
Rot. Bonds5

About N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride (PubChem CID 119483760) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
PubChem CID119483760
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NC(C(=O)N2CCC(CN)C2)C(C)C)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-12(2)16(18(23)21-8-7-14(10-19)11-21)20-17(22)15-6-4-5-13(3)9-15;/h4-6,9,12,14,16H,7-8,10-11,19H2,1-3H3,(H,20,22);1H
InChIKeyGLEUQDSIONHXKY-UHFFFAOYSA-N
XLogP1.98
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
N-[(2R)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 25473963
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119410430
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119645429
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119258876
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
CID 163915038

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride (CID 119483760) is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride is Cc1cccc(C(=O)NC(C(=O)N2CCC(CN)C2)C(C)C)c1.Cl.
What is the InChIKey of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The InChIKey is GLEUQDSIONHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-12(2)16(18(23)21-8-7-14(10-19)11-21)20-17(22)15-6-4-5-13(3)9-15;/h4-6,9,12,14,16H,7-8,10-11,19H2,1-3H3,(H,20,22);1H.
What are the key properties of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 119483760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).