N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride

C17H25Cl2N3O2 — CID 119486980

IUPACN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-11(2)15(17(23)21-8-7-12(9-19)10-21)20-16(22)13-3-5-14(18)6-4-13;/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,20,22);1H
InChIKeyVROORKGUDHWXDW-UHFFFAOYSA-N
MW374.31 g/mol
LogP2.32
Rot. Bonds5

About N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride (PubChem CID 119486980) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
PubChem CID119486980
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-11(2)15(17(23)21-8-7-12(9-19)10-21)20-16(22)13-3-5-14(18)6-4-13;/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,20,22);1H
InChIKeyVROORKGUDHWXDW-UHFFFAOYSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.32
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]-3-methylbenzamide;hydrochloride
CID 119483760
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119409193
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119596484
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119542592
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
N-[1-(3-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide;hydrochloride
CID 119379031
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119645429

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride?
The IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride (CID 119486980) is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CN)C1.Cl.
What is the InChIKey of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride?
The InChIKey is VROORKGUDHWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-11(2)15(17(23)21-8-7-12(9-19)10-21)20-16(22)13-3-5-14(18)6-4-13;/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride?
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.32, 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]-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 119486980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).