2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide

C17H22N4O — CID 103598942

IUPAC2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)N(CC)CC#N)c1C
InChIInChI=1S/C17H22N4O/c1-5-8-21-13(3)10-15(14(21)4)11-16(12-19)17(22)20(6-2)9-7-18/h10-11H,5-6,8-9H2,1-4H3
InChIKeyOOHCHDDFTDNQFE-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.79
Rot. Bonds6

About 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide

2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide (PubChem CID 103598942) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
PubChem CID103598942
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)N(CC)CC#N)c1C
InChIInChI=1S/C17H22N4O/c1-5-8-21-13(3)10-15(14(21)4)11-16(12-19)17(22)20(6-2)9-7-18/h10-11H,5-6,8-9H2,1-4H3
InChIKeyOOHCHDDFTDNQFE-UHFFFAOYSA-N
XLogP2.79
TPSA72.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
CID 55900244
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55980250
(Z)-2-cyano-N-cyclopropyl-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 55464857
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 55674066
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 76859751
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide?
The IUPAC name of 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide (CID 103598942) is 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide is CCCn1c(C)cc(C=C(C#N)C(=O)N(CC)CC#N)c1C.
What is the InChIKey of 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide?
The InChIKey is OOHCHDDFTDNQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-5-8-21-13(3)10-15(14(21)4)11-16(12-19)17(22)20(6-2)9-7-18/h10-11H,5-6,8-9H2,1-4H3.
What are the key properties of 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide?
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide has a molecular weight of 298.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 103598942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).