(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide

C20H23N3O — CID 56523462

IUPAC(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
SMILESCc1cc(/C=C/C(=O)N(C)C(C)CC#N)c(C)n1-c1ccccc1
InChIInChI=1S/C20H23N3O/c1-15(12-13-21)22(4)20(24)11-10-18-14-16(2)23(17(18)3)19-8-6-5-7-9-19/h5-11,14-15H,12H2,1-4H3/b11-10+
InChIKeyOUWQNOWEISYSIE-ZHACJKMWSA-N
MW321.42 g/mol
LogP3.87
Rot. Bonds5

About (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide

(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide (PubChem CID 56523462) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
PubChem CID56523462
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
SMILESCc1cc(/C=C/C(=O)N(C)C(C)CC#N)c(C)n1-c1ccccc1
InChIInChI=1S/C20H23N3O/c1-15(12-13-21)22(4)20(24)11-10-18-14-16(2)23(17(18)3)19-8-6-5-7-9-19/h5-11,14-15H,12H2,1-4H3/b11-10+
InChIKeyOUWQNOWEISYSIE-ZHACJKMWSA-N
XLogP3.87
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 55370957
N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 56523461
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 56825639
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 46635360
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-amine
CID 169464765
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769688
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 55729648

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide (CID 56523462) is (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide is Cc1cc(/C=C/C(=O)N(C)C(C)CC#N)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
The InChIKey is OUWQNOWEISYSIE-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(12-13-21)22(4)20(24)11-10-18-14-16(2)23(17(18)3)19-8-6-5-7-9-19/h5-11,14-15H,12H2,1-4H3/b11-10+.
What are the key properties of (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide has a molecular weight of 321.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 56523462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).