N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide

C23H29N3O2 — CID 120809941

IUPACN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CC(=O)N2CCC(C)(CN)C2)c2ccccc2)cc1
InChIInChI=1S/C23H29N3O2/c1-17-8-10-19(11-9-17)22(28)25-20(18-6-4-3-5-7-18)14-21(27)26-13-12-23(2,15-24)16-26/h3-11,20H,12-16,24H2,1-2H3,(H,25,28)
InChIKeyIUEDJUXVFVIJOE-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.05
Rot. Bonds6

About N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide (PubChem CID 120809941) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
PubChem CID120809941
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CC(=O)N2CCC(C)(CN)C2)c2ccccc2)cc1
InChIInChI=1S/C23H29N3O2/c1-17-8-10-19(11-9-17)22(28)25-20(18-6-4-3-5-7-18)14-21(27)26-13-12-23(2,15-24)16-26/h3-11,20H,12-16,24H2,1-2H3,(H,25,28)
InChIKeyIUEDJUXVFVIJOE-UHFFFAOYSA-N
XLogP3.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119418150
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride
CID 120807240
N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119567989
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119638842
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[3-(4-ethylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 78774048
N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide
CID 119401596
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
N-[3-(4-aminopiperidin-1-yl)-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119374484
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 119410927
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258935

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide?
The IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide (CID 120809941) is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(CC(=O)N2CCC(C)(CN)C2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide?
The InChIKey is IUEDJUXVFVIJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17-8-10-19(11-9-17)22(28)25-20(18-6-4-3-5-7-18)14-21(27)26-13-12-23(2,15-24)16-26/h3-11,20H,12-16,24H2,1-2H3,(H,25,28).
What are the key properties of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide?
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide has a molecular weight of 379.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide is sourced from PubChem (CID 120809941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).