(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C24H30N4O2 — CID 55674066

IUPAC(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2cccc(CN(CC)C(C)=O)c2)c1C
InChIInChI=1S/C24H30N4O2/c1-6-11-28-17(3)12-21(18(28)4)14-22(15-25)24(30)26-23-10-8-9-20(13-23)16-27(7-2)19(5)29/h8-10,12-14H,6-7,11,16H2,1-5H3,(H,26,30)/b22-14+
InChIKeyKITPECQVABBBBI-HYARGMPZSA-N
MW406.53 g/mol
LogP4.43
Rot. Bonds8

About (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 55674066) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
PubChem CID55674066
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2cccc(CN(CC)C(C)=O)c2)c1C
InChIInChI=1S/C24H30N4O2/c1-6-11-28-17(3)12-21(18(28)4)14-22(15-25)24(30)26-23-10-8-9-20(13-23)16-27(7-2)19(5)29/h8-10,12-14H,6-7,11,16H2,1-5H3,(H,26,30)/b22-14+
InChIKeyKITPECQVABBBBI-HYARGMPZSA-N
XLogP4.43
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 27968312
(Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 55864468
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
(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)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 55674066) is (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2cccc(CN(CC)C(C)=O)c2)c1C.
What is the InChIKey of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The InChIKey is KITPECQVABBBBI-HYARGMPZSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-6-11-28-17(3)12-21(18(28)4)14-22(15-25)24(30)26-23-10-8-9-20(13-23)16-27(7-2)19(5)29/h8-10,12-14H,6-7,11,16H2,1-5H3,(H,26,30)/b22-14+.
What are the key properties of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 55674066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).