4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide

C25H31N3O3 — CID 21034254

IUPAC4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide
SMILESCCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N4CCC(O)C4)C3)cc2)cc1
InChIInChI=1S/C25H31N3O3/c1-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(30)26(2)22-12-14-27(16-22)25(31)28-15-13-23(29)17-28/h4-11,22-23,29H,3,12-17H2,1-2H3
InChIKeyKCBRGBXUQOFKLI-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.25
Rot. Bonds4

About 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide

4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide (PubChem CID 21034254) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide
PubChem CID21034254
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide
SMILESCCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N4CCC(O)C4)C3)cc2)cc1
InChIInChI=1S/C25H31N3O3/c1-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(30)26(2)22-12-14-27(16-22)25(31)28-15-13-23(29)17-28/h4-11,22-23,29H,3,12-17H2,1-2H3
InChIKeyKCBRGBXUQOFKLI-UHFFFAOYSA-N
XLogP3.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10027282
N-methyl-4-phenyl-N-[(3S)-1-[3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 10324082
4-(4-ethylphenyl)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 21034256
N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10053938
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 91107301
N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 58689193
4-ethyl-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091378
N-[1-[2-[benzyl(methyl)amino]-4-methylphenyl]pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 58689080
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
4-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43333302
N-[[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 62917587

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide (CID 21034254) is 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide is CCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N4CCC(O)C4)C3)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide?
The InChIKey is KCBRGBXUQOFKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(30)26(2)22-12-14-27(16-22)25(31)28-15-13-23(29)17-28/h4-11,22-23,29H,3,12-17H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide?
4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide has a molecular weight of 421.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[1-(3-hydroxypyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 21034254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).