(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide

C22H27N3O2 — CID 131942321

IUPAC(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-3-21(26)23-18-11-12-19(16(2)14-18)24-22(27)20-10-7-13-25(20)15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,20H,3,7,10,13,15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1
InChIKeyZJEVCECMHVRHMZ-FQEVSTJZSA-N
MW365.48 g/mol
LogP3.95
Rot. Bonds6

About (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide

(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide (PubChem CID 131942321) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
PubChem CID131942321
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-3-21(26)23-18-11-12-19(16(2)14-18)24-22(27)20-10-7-13-25(20)15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,20H,3,7,10,13,15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1
InChIKeyZJEVCECMHVRHMZ-FQEVSTJZSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 60586090
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
1-benzyl-N-[3-methoxy-4-[(2-methoxyacetyl)amino]phenyl]piperidine-2-carboxamide
CID 131910005
N-(3-amino-4-methoxyphenyl)-1-benzylpyrrolidine-2-carboxamide;dihydrochloride
CID 119420472
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
1-benzyl-N-[3-(3-methylanilino)-3-oxopropyl]piperidine-2-carboxamide
CID 131905339
N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
N-(5-acetyl-2-methylphenyl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110425580
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide (CID 131942321) is (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide is CCC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c(C)c1.
What is the InChIKey of (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZJEVCECMHVRHMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-21(26)23-18-11-12-19(16(2)14-18)24-22(27)20-10-7-13-25(20)15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,20H,3,7,10,13,15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131942321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).