(2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide

C23H30N4O2 — CID 52525145

IUPAC(2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCC[C@H]2CN(C)c2ccccc2)c1
InChIInChI=1S/C23H30N4O2/c1-4-22(28)24-18-13-12-17(2)21(15-18)25-23(29)27-14-8-11-20(27)16-26(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,20H,4,8,11,14,16H2,1-3H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyYWPLOHJTAWSGCW-FQEVSTJZSA-N
MW394.52 g/mol
LogP4.48
Rot. Bonds6

About (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide

(2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide (PubChem CID 52525145) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide
PubChem CID52525145
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCC[C@H]2CN(C)c2ccccc2)c1
InChIInChI=1S/C23H30N4O2/c1-4-22(28)24-18-13-12-17(2)21(15-18)25-23(29)27-14-8-11-20(27)16-26(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,20H,4,8,11,14,16H2,1-3H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyYWPLOHJTAWSGCW-FQEVSTJZSA-N
XLogP4.48
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-methyl-3-[[2-(1-methylpyrrol-2-yl)pyrrolidine-1-carbonyl]amino]phenyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 75656234
1-(2-methylbenzoyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 131917959
4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
CID 47041657
N-(2,5-dimethylphenyl)-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111578765
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide
CID 82823652
(2R)-N-(5-bromo-2-methylphenyl)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxamide
CID 97070958
(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 99782492
4-tert-butyl-N-[2-methyl-5-(propanoylamino)phenyl]cyclohexane-1-carboxamide
CID 46467347
2-(2-hydroxy-2-phenylethyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 111578773
tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
CID 47041677
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide (CID 52525145) is (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide is CCC(=O)Nc1ccc(C)c(NC(=O)N2CCC[C@H]2CN(C)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YWPLOHJTAWSGCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-22(28)24-18-13-12-17(2)21(15-18)25-23(29)27-14-8-11-20(27)16-26(3)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,20H,4,8,11,14,16H2,1-3H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide?
(2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(N-methylanilino)methyl]-N-[2-methyl-5-(propanoylamino)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 52525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).