N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride

C17H26ClN3O2 — CID 119632681

IUPACN-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-13-4-6-14(7-5-13)8-9-16(21)19-12-17(22)20-10-2-3-15(20)11-18;/h4-7,15H,2-3,8-12,18H2,1H3,(H,19,21);1H
InChIKeySXPQLFKKXLCXJN-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.42
Rot. Bonds6

About N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride

N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride (PubChem CID 119632681) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
PubChem CID119632681
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC NameN-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-13-4-6-14(7-5-13)8-9-16(21)19-12-17(22)20-10-2-3-15(20)11-18;/h4-7,15H,2-3,8-12,18H2,1H3,(H,19,21);1H
InChIKeySXPQLFKKXLCXJN-UHFFFAOYSA-N
XLogP1.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 119631388
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]butanamide;hydrochloride
CID 119468639
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
2-(methylamino)-1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 124509626
3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579244
1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 120571482
6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122113753

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The IUPAC name of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride (CID 119632681) is N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride is Cc1ccc(CCC(=O)NCC(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The InChIKey is SXPQLFKKXLCXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-13-4-6-14(7-5-13)8-9-16(21)19-12-17(22)20-10-2-3-15(20)11-18;/h4-7,15H,2-3,8-12,18H2,1H3,(H,19,21);1H.
What are the key properties of N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 119632681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).