[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone

C18H23N3O — CID 25275368

IUPAC[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)[nH]1
InChIInChI=1S/C18H23N3O/c1-13-11-14(2)19-17(13)18(22)21-10-6-9-16(12-21)20-15-7-4-3-5-8-15/h3-5,7-8,11,16,19-20H,6,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyHIISGUCGNGXBFB-INIZCTEOSA-N
MW297.40 g/mol
LogP3.35
Rot. Bonds3

About [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone

[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone (PubChem CID 25275368) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
PubChem CID25275368
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)[nH]1
InChIInChI=1S/C18H23N3O/c1-13-11-14(2)19-17(13)18(22)21-10-6-9-16(12-21)20-15-7-4-3-5-8-15/h3-5,7-8,11,16,19-20H,6,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyHIISGUCGNGXBFB-INIZCTEOSA-N
XLogP3.35
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethyl-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491533
[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 95713283
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
CID 97043409
(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95990180
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 154750729
(3-anilinopiperidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 45192484
ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42098911
[(3S)-3-anilinopiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 95717428
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 53067329

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone (CID 25275368) is [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone is Cc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)[nH]1.
What is the InChIKey of [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The InChIKey is HIISGUCGNGXBFB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-11-14(2)19-17(13)18(22)21-10-6-9-16(12-21)20-15-7-4-3-5-8-15/h3-5,7-8,11,16,19-20H,6,9-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone has a molecular weight of 297.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 25275368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).