N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide

C21H21N3O2 — CID 75535282

IUPACN-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)/C(C#N)=C\c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C21H21N3O2/c1-5-10-24-14(2)11-20(15(24)3)21(26)18(13-22)12-17-6-8-19(9-7-17)23-16(4)25/h5-9,11-12H,1,10H2,2-4H3,(H,23,25)/b18-12-
InChIKeyMVCGYCKZXKUYSD-PDGQHHTCSA-N
MW347.42 g/mol
LogP4.04
Rot. Bonds6

About N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 75535282) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID75535282
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)/C(C#N)=C\c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C21H21N3O2/c1-5-10-24-14(2)11-20(15(24)3)21(26)18(13-22)12-17-6-8-19(9-7-17)23-16(4)25/h5-9,11-12H,1,10H2,2-4H3,(H,23,25)/b18-12-
InChIKeyMVCGYCKZXKUYSD-PDGQHHTCSA-N
XLogP4.04
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
N-[4-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]acetamide
CID 23848032
dimethyl 5-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 6006748
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572727
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 75535282) is N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide is C=CCn1c(C)cc(C(=O)/C(C#N)=C\c2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is MVCGYCKZXKUYSD-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-5-10-24-14(2)11-20(15(24)3)21(26)18(13-22)12-17-6-8-19(9-7-17)23-16(4)25/h5-9,11-12H,1,10H2,2-4H3,(H,23,25)/b18-12-.
What are the key properties of N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 347.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-2-cyano-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 75535282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).