2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide

C20H24N4O — CID 55980250

IUPAC2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)N(C)Cc2ccccn2)c1C
InChIInChI=1S/C20H24N4O/c1-5-10-24-15(2)11-17(16(24)3)12-18(13-21)20(25)23(4)14-19-8-6-7-9-22-19/h6-9,11-12H,5,10,14H2,1-4H3
InChIKeyTWPZDWILEOPZOQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.48
Rot. Bonds6

About 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide

2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 55980250) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID55980250
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)N(C)Cc2ccccn2)c1C
InChIInChI=1S/C20H24N4O/c1-5-10-24-15(2)11-17(16(24)3)12-18(13-21)20(25)23(4)14-19-8-6-7-9-22-19/h6-9,11-12H,5,10,14H2,1-4H3
InChIKeyTWPZDWILEOPZOQ-UHFFFAOYSA-N
XLogP3.48
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 76857430
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897981
1,3-benzothiazol-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2524097
N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
CID 78779239
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55420796
(2-nitrophenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819119
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 55980250) is 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide is CCCn1c(C)cc(C=C(C#N)C(=O)N(C)Cc2ccccn2)c1C.
What is the InChIKey of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is TWPZDWILEOPZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-5-10-24-15(2)11-17(16(24)3)12-18(13-21)20(25)23(4)14-19-8-6-7-9-22-19/h6-9,11-12H,5,10,14H2,1-4H3.
What are the key properties of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 336.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55980250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).