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

C18H28ClN3O2 — CID 120806432

IUPACN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-14-3-5-15(6-4-14)7-8-16(22)20-11-17(23)21-10-9-18(2,12-19)13-21;/h3-6H,7-13,19H2,1-2H3,(H,20,22);1H
InChIKeyIDHJQJMLJKTOTD-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.66
Rot. Bonds6

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

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride (PubChem CID 120806432) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
PubChem CID120806432
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-14-3-5-15(6-4-14)7-8-16(22)20-11-17(23)21-10-9-18(2,12-19)13-21;/h3-6H,7-13,19H2,1-2H3,(H,20,22);1H
InChIKeyIDHJQJMLJKTOTD-UHFFFAOYSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175164
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119632681
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120803909
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride (CID 120806432) is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride is Cc1ccc(CCC(=O)NCC(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The InChIKey is IDHJQJMLJKTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-14-3-5-15(6-4-14)7-8-16(22)20-11-17(23)21-10-9-18(2,12-19)13-21;/h3-6H,7-13,19H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 120806432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).