(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

C23H30N4O — CID 125179316

IUPAC(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1-c1ccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C23H30N4O/c1-18-5-3-4-6-22(18)19-7-9-20(10-8-19)24-23(28)27-12-11-21(17-27)26-15-13-25(2)14-16-26/h3-10,21H,11-17H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyYUBYZGCUNNDNFJ-NRFANRHFSA-N
MW378.52 g/mol
LogP3.52
Rot. Bonds3

About (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide (PubChem CID 125179316) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
PubChem CID125179316
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1-c1ccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C23H30N4O/c1-18-5-3-4-6-22(18)19-7-9-20(10-8-19)24-23(28)27-12-11-21(17-27)26-15-13-25(2)14-16-26/h3-10,21H,11-17H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyYUBYZGCUNNDNFJ-NRFANRHFSA-N
XLogP3.52
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140487
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
N-phenyl-3-(4-phenylpiperidin-1-yl)pyrrolidine-1-carboxamide
CID 59764610
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 125165105
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 126793079
N-(2-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140017
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
(3R)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95167997
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 56800969
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 98345366

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide (CID 125179316) is (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide is Cc1ccccc1-c1ccc(NC(=O)N2CC[C@H](N3CCN(C)CC3)C2)cc1.
What is the InChIKey of (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is YUBYZGCUNNDNFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O/c1-18-5-3-4-6-22(18)19-7-9-20(10-8-19)24-23(28)27-12-11-21(17-27)26-15-13-25(2)14-16-26/h3-10,21H,11-17H2,1-2H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide?
(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 125179316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).