4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide

C20H20N4O2 — CID 108820768

IUPAC4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C20H20N4O2/c1-13(2)14-5-9-18(10-6-14)24-20(26)16(11-21)12-23-19(25)15-3-7-17(22)8-4-15/h3-10,12-13H,22H2,1-2H3,(H,23,25)(H,24,26)/b16-12-
InChIKeyLRXGFESOXABRDH-VBKFSLOCSA-N
MW348.41 g/mol
LogP3.17
Rot. Bonds5

About 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide

4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide (PubChem CID 108820768) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
PubChem CID108820768
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C20H20N4O2/c1-13(2)14-5-9-18(10-6-14)24-20(26)16(11-21)12-23-19(25)15-3-7-17(22)8-4-15/h3-10,12-13H,22H2,1-2H3,(H,23,25)(H,24,26)/b16-12-
InChIKeyLRXGFESOXABRDH-VBKFSLOCSA-N
XLogP3.17
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823379
4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108859073
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820821
4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108847149
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820737
(Z)-2-cyano-3-(cyclopentylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820576
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820870

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide?
The IUPAC name of 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide (CID 108820768) is 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide is CC(C)c1ccc(NC(=O)/C(C#N)=C\NC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide?
The InChIKey is LRXGFESOXABRDH-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13(2)14-5-9-18(10-6-14)24-20(26)16(11-21)12-23-19(25)15-3-7-17(22)8-4-15/h3-10,12-13H,22H2,1-2H3,(H,23,25)(H,24,26)/b16-12-.
What are the key properties of 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide?
4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide has a molecular weight of 348.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide is sourced from PubChem (CID 108820768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).