(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide

C16H21N3O — CID 29402051

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cc(C)n(CCC)c1C
InChIInChI=1S/C16H21N3O/c1-5-7-18-16(20)15(11-17)10-14-9-12(3)19(8-6-2)13(14)4/h5,9-10H,1,6-8H2,2-4H3,(H,18,20)/b15-10+
InChIKeyONEYGPVYCJYZHT-XNTDXEJSSA-N
MW271.36 g/mol
LogP2.72
Rot. Bonds6

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide (PubChem CID 29402051) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
PubChem CID29402051
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cc(C)n(CCC)c1C
InChIInChI=1S/C16H21N3O/c1-5-7-18-16(20)15(11-17)10-14-9-12(3)19(8-6-2)13(14)4/h5,9-10H,1,6-8H2,2-4H3,(H,18,20)/b15-10+
InChIKeyONEYGPVYCJYZHT-XNTDXEJSSA-N
XLogP2.72
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111448054
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 111486338
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 55447215
(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-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33195892
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide (CID 29402051) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1cc(C)n(CCC)c1C.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide?
The InChIKey is ONEYGPVYCJYZHT-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21N3O/c1-5-7-18-16(20)15(11-17)10-14-9-12(3)19(8-6-2)13(14)4/h5,9-10H,1,6-8H2,2-4H3,(H,18,20)/b15-10+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 29402051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).