4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

C21H31N3O3 — CID 70718118

IUPAC4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2CCC(Cc3ccc(CO)cc3)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-22(2)21(27)23-11-8-19(9-12-23)20(26)24-10-7-18(14-24)13-16-3-5-17(15-25)6-4-16/h3-6,18-19,25H,7-15H2,1-2H3
InChIKeyUUQAARLOSGIXDD-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.96
Rot. Bonds4

About 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 70718118) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID70718118
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2CCC(Cc3ccc(CO)cc3)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-22(2)21(27)23-11-8-19(9-12-23)20(26)24-10-7-18(14-24)13-16-3-5-17(15-25)6-4-16/h3-6,18-19,25H,7-15H2,1-2H3
InChIKeyUUQAARLOSGIXDD-UHFFFAOYSA-N
XLogP1.96
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
4-[3-(hydroxymethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 43589568
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
(5-ethyl-1H-pyrrol-2-yl)-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72911945
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97135817
4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889126
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 72845401
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 166623326
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 97142329
N,N-dimethyl-4-[2-(2-phenylethyl)morpholine-4-carbonyl]piperidine-1-carboxamide
CID 45219447
N,N-dimethyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 95293027

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (CID 70718118) is 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(C(=O)N2CCC(Cc3ccc(CO)cc3)C2)CC1.
What is the InChIKey of 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is UUQAARLOSGIXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-22(2)21(27)23-11-8-19(9-12-23)20(26)24-10-7-18(14-24)13-16-3-5-17(15-25)6-4-16/h3-6,18-19,25H,7-15H2,1-2H3.
What are the key properties of 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 70718118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).