(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

C20H22N4O — CID 108849148

IUPAC(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(N)cc1
InChIInChI=1S/C20H22N4O/c1-3-14-6-5-7-15(4-2)19(14)24-20(25)16(12-21)13-23-18-10-8-17(22)9-11-18/h5-11,13,23H,3-4,22H2,1-2H3,(H,24,25)/b16-13-
InChIKeyXZJKMUVIJHQHJK-SSZFMOIBSA-N
MW334.42 g/mol
LogP3.85
Rot. Bonds6

About (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (PubChem CID 108849148) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
PubChem CID108849148
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(N)cc1
InChIInChI=1S/C20H22N4O/c1-3-14-6-5-7-15(4-2)19(14)24-20(25)16(12-21)13-23-18-10-8-17(22)9-11-18/h5-11,13,23H,3-4,22H2,1-2H3,(H,24,25)/b16-13-
InChIKeyXZJKMUVIJHQHJK-SSZFMOIBSA-N
XLogP3.85
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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

(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849220
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (CID 108849148) is (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(N)cc1.
What is the InChIKey of (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The InChIKey is XZJKMUVIJHQHJK-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H22N4O/c1-3-14-6-5-7-15(4-2)19(14)24-20(25)16(12-21)13-23-18-10-8-17(22)9-11-18/h5-11,13,23H,3-4,22H2,1-2H3,(H,24,25)/b16-13-.
What are the key properties of (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is sourced from PubChem (CID 108849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).