1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile

C20H23N3O — CID 42748963

IUPAC1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H23N3O/c1-14-6-9-22(10-7-14)20(24)19-17(13-21)8-11-23(19)18-5-4-15(2)12-16(18)3/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
InChIKeyHKXSYESLHSYCMD-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.84
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile

1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile (PubChem CID 42748963) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
PubChem CID42748963
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H23N3O/c1-14-6-9-22(10-7-14)20(24)19-17(13-21)8-11-23(19)18-5-4-15(2)12-16(18)3/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
InChIKeyHKXSYESLHSYCMD-UHFFFAOYSA-N
XLogP3.84
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
CID 809865
2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
CID 809870
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 3434352
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
CID 42748396
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
CID 42748975
1-(2,4-dimethylphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117088
ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
CID 3915396
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile (CID 42748963) is 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile is Cc1ccc(-n2ccc(C#N)c2C(=O)N2CCC(C)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile?
The InChIKey is HKXSYESLHSYCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-6-9-22(10-7-14)20(24)19-17(13-21)8-11-23(19)18-5-4-15(2)12-16(18)3/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile?
1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 42748963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).