1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H29N3O2 — CID 110229625

IUPAC1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCCC(=O)N1CCC(Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C23H29N3O2/c1-4-6-21(27)26-14-11-23(17-26,22(28)25(2)3)16-18-7-5-8-20(15-18)19-9-12-24-13-10-19/h5,7-10,12-13,15H,4,6,11,14,16-17H2,1-3H3
InChIKeyHQWNMHZINRRMKX-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.40
Rot. Bonds6

About 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110229625) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110229625
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCCC(=O)N1CCC(Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C23H29N3O2/c1-4-6-21(27)26-14-11-23(17-26,22(28)25(2)3)16-18-7-5-8-20(15-18)19-9-12-24-13-10-19/h5,7-10,12-13,15H,4,6,11,14,16-17H2,1-3H3
InChIKeyHQWNMHZINRRMKX-UHFFFAOYSA-N
XLogP3.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N,N-dimethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92560568
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604924
(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92578906
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585893
(3R)-1-butanoyl-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586394
1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232249
(3R)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92605455
(3S)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 92605591
(3R)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605015
(3S)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605016
(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586217

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110229625) is 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCCC(=O)N1CCC(Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1.
What is the InChIKey of 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is HQWNMHZINRRMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-4-6-21(27)26-14-11-23(17-26,22(28)25(2)3)16-18-7-5-8-20(15-18)19-9-12-24-13-10-19/h5,7-10,12-13,15H,4,6,11,14,16-17H2,1-3H3.
What are the key properties of 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110229625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).