3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide

C23H30N4O — CID 3886274

IUPAC3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)NCCCN2CCCCC2C)cc1C
InChIInChI=1S/C23H30N4O/c1-17-8-9-21(15-18(17)2)27-14-10-20(16-24)22(27)23(28)25-11-6-13-26-12-5-4-7-19(26)3/h8-10,14-15,19H,4-7,11-13H2,1-3H3,(H,25,28)
InChIKeyBYURPAQEUSGFLD-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.96
Rot. Bonds6

About 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide

3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide (PubChem CID 3886274) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
PubChem CID3886274
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)NCCCN2CCCCC2C)cc1C
InChIInChI=1S/C23H30N4O/c1-17-8-9-21(15-18(17)2)27-14-10-20(16-24)22(27)23(28)25-11-6-13-26-12-5-4-7-19(26)3/h8-10,14-15,19H,4-7,11-13H2,1-3H3,(H,25,28)
InChIKeyBYURPAQEUSGFLD-UHFFFAOYSA-N
XLogP3.96
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 3454281
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549
4-cyano-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472553
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 42749055
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-pyrazol-1-ylbenzamide
CID 9473184
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
3-cyano-1-(2,3-dihydro-1H-inden-5-yl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 42748856
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
2-fluoro-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 80710568

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide (CID 3886274) is 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide is Cc1ccc(-n2ccc(C#N)c2C(=O)NCCCN2CCCCC2C)cc1C.
What is the InChIKey of 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide?
The InChIKey is BYURPAQEUSGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-17-8-9-21(15-18(17)2)27-14-10-20(16-24)22(27)23(28)25-11-6-13-26-12-5-4-7-19(26)3/h8-10,14-15,19H,4-7,11-13H2,1-3H3,(H,25,28).
What are the key properties of 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide?
3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 3886274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).