N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide

C25H38N4O2 — CID 138042797

IUPACN-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(C2CCCN2C(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C25H38N4O2/c1-20-7-5-10-22(19-20)23-11-6-13-29(23)25(31)26-12-14-27-15-17-28(18-16-27)24(30)21-8-3-2-4-9-21/h5,7,10,19,21,23H,2-4,6,8-9,11-18H2,1H3,(H,26,31)
InChIKeyFSCYXQWAHMHYGK-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.57
Rot. Bonds5

About N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide

N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 138042797) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID138042797
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC NameN-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(C2CCCN2C(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C25H38N4O2/c1-20-7-5-10-22(19-20)23-11-6-13-29(23)25(31)26-12-14-27-15-17-28(18-16-27)24(30)21-8-3-2-4-9-21/h5,7,10,19,21,23H,2-4,6,8-9,11-18H2,1H3,(H,26,31)
InChIKeyFSCYXQWAHMHYGK-UHFFFAOYSA-N
XLogP3.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide (CID 138042797) is N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide is Cc1cccc(C2CCCN2C(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is FSCYXQWAHMHYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-20-7-5-10-22(19-20)23-11-6-13-29(23)25(31)26-12-14-27-15-17-28(18-16-27)24(30)21-8-3-2-4-9-21/h5,7,10,19,21,23H,2-4,6,8-9,11-18H2,1H3,(H,26,31).
What are the key properties of N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide?
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138042797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).