4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H25N3O2 — CID 40811412

IUPAC4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1C
InChIInChI=1S/C20H25N3O2/c1-13-18(15(3)24)14(2)21-19(13)20(25)22-17-9-10-23(12-17)11-16-7-5-4-6-8-16/h4-8,17,21H,9-12H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyXFRSHKFKPGOLSX-KRWDZBQOSA-N
MW339.44 g/mol
LogP2.84
Rot. Bonds5

About 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 40811412) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID40811412
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1C
InChIInChI=1S/C20H25N3O2/c1-13-18(15(3)24)14(2)21-19(13)20(25)22-17-9-10-23(12-17)11-16-7-5-4-6-8-16/h4-8,17,21H,9-12H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyXFRSHKFKPGOLSX-KRWDZBQOSA-N
XLogP2.84
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
N-(1-benzylpyrrolidin-3-yl)-3-(ethylamino)propanamide
CID 62833579
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
N-(1-benzylpyrrolidin-3-yl)-2-hydroxy-4-methylbenzamide
CID 55376410
N-(1-benzylpiperidin-4-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 37345240
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
2-(azetidin-3-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 64618361
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 40811412) is 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1C.
What is the InChIKey of 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is XFRSHKFKPGOLSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-18(15(3)24)14(2)21-19(13)20(25)22-17-9-10-23(12-17)11-16-7-5-4-6-8-16/h4-8,17,21H,9-12H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 40811412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).