(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide

C20H20N4O3 — CID 108818802

IUPAC(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
SMILESCCOc1ccccc1N/C=C(/C#N)C(=O)N(C(C)=O)c1ccc(N)cc1
InChIInChI=1S/C20H20N4O3/c1-3-27-19-7-5-4-6-18(19)23-13-15(12-21)20(26)24(14(2)25)17-10-8-16(22)9-11-17/h4-11,13,23H,3,22H2,1-2H3/b15-13-
InChIKeyKVGIDLIOMADVMR-SQFISAMPSA-N
MW364.41 g/mol
LogP3.07
Rot. Bonds6

About (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide

(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide (PubChem CID 108818802) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
PubChem CID108818802
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
SMILESCCOc1ccccc1N/C=C(/C#N)C(=O)N(C(C)=O)c1ccc(N)cc1
InChIInChI=1S/C20H20N4O3/c1-3-27-19-7-5-4-6-18(19)23-13-15(12-21)20(26)24(14(2)25)17-10-8-16(22)9-11-17/h4-11,13,23H,3,22H2,1-2H3/b15-13-
InChIKeyKVGIDLIOMADVMR-SQFISAMPSA-N
XLogP3.07
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', '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)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108818586
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108818516
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108818708
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108818296
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-N-acetyl-N-(4-aminophenyl)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108818970
(Z)-N-acetyl-N-(4-aminophenyl)-3-(3-chloroanilino)-2-cyanoprop-2-enamide
CID 108818528
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108818966
(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108818856

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide (CID 108818802) is (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide is CCOc1ccccc1N/C=C(/C#N)C(=O)N(C(C)=O)c1ccc(N)cc1.
What is the InChIKey of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide?
The InChIKey is KVGIDLIOMADVMR-SQFISAMPSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-27-19-7-5-4-6-18(19)23-13-15(12-21)20(26)24(14(2)25)17-10-8-16(22)9-11-17/h4-11,13,23H,3,22H2,1-2H3/b15-13-.
What are the key properties of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide?
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide has a molecular weight of 364.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108818802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).