(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide

C23H32N4O2 — CID 97043409

IUPAC(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCCN(C)Cc3ccccc3)C2)[nH]1
InChIInChI=1S/C23H32N4O2/c1-17-14-18(2)25-21(17)23(29)27-12-7-10-20(16-27)22(28)24-11-13-26(3)15-19-8-5-4-6-9-19/h4-6,8-9,14,20,25H,7,10-13,15-16H2,1-3H3,(H,24,28)/t20-/m0/s1
InChIKeyGWGXBUHDJCVZSG-FQEVSTJZSA-N
MW396.54 g/mol
LogP2.73
Rot. Bonds7

About (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide

(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide (PubChem CID 97043409) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
PubChem CID97043409
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCCN(C)Cc3ccccc3)C2)[nH]1
InChIInChI=1S/C23H32N4O2/c1-17-14-18(2)25-21(17)23(29)27-12-7-10-20(16-27)22(28)24-11-13-26(3)15-19-8-5-4-6-9-19/h4-6,8-9,14,20,25H,7,10-13,15-16H2,1-3H3,(H,24,28)/t20-/m0/s1
InChIKeyGWGXBUHDJCVZSG-FQEVSTJZSA-N
XLogP2.73
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 53067329
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95990180
ethyl 4-[3-[(3R)-3-[2-[benzyl(methyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94083005
N-[3-[benzyl(methyl)amino]propyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 42922904
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]piperidine-3-carboxamide
CID 53027630
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
3-amino-N-[2-[benzyl(methyl)amino]ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119862239
1-(3,5-dimethylbenzoyl)-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 55789576
N-(2-aminoethyl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119480719
(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 93076085
N-[2-[benzyl(methyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 119862283

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide (CID 97043409) is (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide is Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCCN(C)Cc3ccccc3)C2)[nH]1.
What is the InChIKey of (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is GWGXBUHDJCVZSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-14-18(2)25-21(17)23(29)27-12-7-10-20(16-27)22(28)24-11-13-26(3)15-19-8-5-4-6-9-19/h4-6,8-9,14,20,25H,7,10-13,15-16H2,1-3H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide?
(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 97043409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).