2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide

C20H18N4O2 — CID 5199561

IUPAC2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1cccc(C=C(C#N)C(=O)NCC=C)c1
InChIInChI=1S/C20H18N4O2/c1-3-8-23-19(25)17(13-21)11-15-6-5-7-16(10-15)12-18(14-22)20(26)24-9-4-2/h3-7,10-12H,1-2,8-9H2,(H,23,25)(H,24,26)
InChIKeyGPCQZFFKIAFJOJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.10
Rot. Bonds8

About 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide

2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 5199561) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID5199561
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1cccc(C=C(C#N)C(=O)NCC=C)c1
InChIInChI=1S/C20H18N4O2/c1-3-8-23-19(25)17(13-21)11-15-6-5-7-16(10-15)12-18(14-22)20(26)24-9-4-2/h3-7,10-12H,1-2,8-9H2,(H,23,25)(H,24,26)
InChIKeyGPCQZFFKIAFJOJ-UHFFFAOYSA-N
XLogP2.10
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
CID 51117477
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
CID 4710345
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide (CID 5199561) is 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1cccc(C=C(C#N)C(=O)NCC=C)c1.
What is the InChIKey of 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is GPCQZFFKIAFJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-3-8-23-19(25)17(13-21)11-15-6-5-7-16(10-15)12-18(14-22)20(26)24-9-4-2/h3-7,10-12H,1-2,8-9H2,(H,23,25)(H,24,26).
What are the key properties of 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide?
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 346.39 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 5199561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).