1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

C21H30N2O2 — CID 136525446

IUPAC1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCC1Cc1ccc(C)cc1
InChIInChI=1S/C21H30N2O2/c1-3-6-20(24)23-14-5-8-19(23)21(25)22-13-4-7-18(22)15-17-11-9-16(2)10-12-17/h9-12,18-19H,3-8,13-15H2,1-2H3
InChIKeyHETONLDOIXEIHH-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 136525446) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
PubChem CID136525446
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCC1Cc1ccc(C)cc1
InChIInChI=1S/C21H30N2O2/c1-3-6-20(24)23-14-5-8-19(23)21(25)22-13-4-7-18(22)15-17-11-9-16(2)10-12-17/h9-12,18-19H,3-8,13-15H2,1-2H3
InChIKeyHETONLDOIXEIHH-UHFFFAOYSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 95341284
2-(methylamino)-1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 124509626
2-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]pentan-1-one
CID 119316545
(3-aminocyclopentyl)-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119771492
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 96539682
1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
5-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119184052
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
N'-hydroxy-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboximidamide
CID 77036177

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (CID 136525446) is 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCCC1C(=O)N1CCCC1Cc1ccc(C)cc1.
What is the InChIKey of 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is HETONLDOIXEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-6-20(24)23-14-5-8-19(23)21(25)22-13-4-7-18(22)15-17-11-9-16(2)10-12-17/h9-12,18-19H,3-8,13-15H2,1-2H3.
What are the key properties of 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 342.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 136525446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).