3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide

C21H26N4O3 — CID 42749055

IUPAC3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
SMILESCOc1ccc(-n2ccc(C#N)c2C(=O)NCCN2CCCCC2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-7-6-17(14-19(18)28-2)25-12-8-16(15-22)20(25)21(26)23-9-13-24-10-4-3-5-11-24/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,23,26)
InChIKeyGQAZZECFFOIKNS-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.58
Rot. Bonds7

About 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide

3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide (PubChem CID 42749055) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
PubChem CID42749055
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
SMILESCOc1ccc(-n2ccc(C#N)c2C(=O)NCCN2CCCCC2)cc1OC
InChIInChI=1S/C21H26N4O3/c1-27-18-7-6-17(14-19(18)28-2)25-12-8-16(15-22)20(25)21(26)23-9-13-24-10-4-3-5-11-24/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,23,26)
InChIKeyGQAZZECFFOIKNS-UHFFFAOYSA-N
XLogP2.58
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-1-(2,3-dihydro-1H-inden-5-yl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 42748856
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
1-(4-tert-butylphenyl)-3-cyano-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 42750960
3-iodo-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 10452834
3-hydroxy-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79725500
2-methoxy-1-N-(2-piperidin-1-ylethyl)benzene-1,4-dicarboxamide
CID 68809387
3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
2-(5-chloro-2-methoxyphenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 86990582
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 3454281

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide (CID 42749055) is 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide is COc1ccc(-n2ccc(C#N)c2C(=O)NCCN2CCCCC2)cc1OC.
What is the InChIKey of 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
The InChIKey is GQAZZECFFOIKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-18-7-6-17(14-19(18)28-2)25-12-8-16(15-22)20(25)21(26)23-9-13-24-10-4-3-5-11-24/h6-8,12,14H,3-5,9-11,13H2,1-2H3,(H,23,26).
What are the key properties of 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 42749055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).