N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide

C21H27N3O — CID 56523461

IUPACN-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)CC#N)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C21H27N3O/c1-14(2)18-8-7-9-19(13-18)24-16(4)12-20(17(24)5)21(25)23(6)15(3)10-11-22/h7-9,12-15H,10H2,1-6H3
InChIKeyVEMPMCPOOFJDLA-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.59
Rot. Bonds5

About N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide

N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide (PubChem CID 56523461) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
PubChem CID56523461
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)CC#N)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C21H27N3O/c1-14(2)18-8-7-9-19(13-18)24-16(4)12-20(17(24)5)21(25)23(6)15(3)10-11-22/h7-9,12-15H,10H2,1-6H3
InChIKeyVEMPMCPOOFJDLA-UHFFFAOYSA-N
XLogP4.59
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminopropan-2-yl)-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 119583884
(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 56523462
N-(1-cyanopropan-2-yl)-N,5-dimethyl-2-(methylamino)benzamide
CID 63228598
N-(1-aminopropan-2-yl)-1-(4-methoxyphenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 119583971
N,2,5-trimethyl-1-phenyl-N-(1-pyridin-3-ylpropyl)pyrrole-3-carboxamide
CID 77084067
[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561718
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 60509128
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-3-carboxamide
CID 46458623
2,6-dimethyl-1-(3-propan-2-ylphenyl)pyridin-4-one
CID 84818804
1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905394
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 47055269

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide (CID 56523461) is N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide is Cc1cc(C(=O)N(C)C(C)CC#N)c(C)n1-c1cccc(C(C)C)c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide?
The InChIKey is VEMPMCPOOFJDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-14(2)18-8-7-9-19(13-18)24-16(4)12-20(17(24)5)21(25)23(6)15(3)10-11-22/h7-9,12-15H,10H2,1-6H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide?
N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 56523461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).