(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide

C22H31N3O2 — CID 97286220

IUPAC(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCCCC[C@@H]1C=CCN1C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C22H31N3O2/c1-3-4-9-20-10-6-13-25(20)22(27)23-19-8-5-7-18(16-19)21(26)24-14-11-17(2)12-15-24/h5-8,10,16-17,20H,3-4,9,11-15H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyGZYODRQBYMTGOK-HXUWFJFHSA-N
MW369.51 g/mol
LogP4.52
Rot. Bonds5

About (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide

(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 97286220) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID97286220
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCCCC[C@@H]1C=CCN1C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C22H31N3O2/c1-3-4-9-20-10-6-13-25(20)22(27)23-19-8-5-7-18(16-19)21(26)24-14-11-17(2)12-15-24/h5-8,10,16-17,20H,3-4,9,11-15H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyGZYODRQBYMTGOK-HXUWFJFHSA-N
XLogP4.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylpiperidine-1-carbonyl)phenyl]octanamide
CID 43886892
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526
2-(3,5-dichloroanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54813365
2-(4-hexoxyanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54820582
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118779622
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
CID 28637708
2-(2-ethyl-6-methylanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54819279
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
2-(4-fluoroanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54813298
2-(2-bromoanilino)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54816568
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-(4-propoxyanilino)acetamide
CID 54822737

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide (CID 97286220) is (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide is CCCC[C@@H]1C=CCN1C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is GZYODRQBYMTGOK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-4-9-20-10-6-13-25(20)22(27)23-19-8-5-7-18(16-19)21(26)24-14-11-17(2)12-15-24/h5-8,10,16-17,20H,3-4,9,11-15H2,1-2H3,(H,23,27)/t20-/m1/s1.
What are the key properties of (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide?
(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 97286220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).