(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C19H18N4O3 — CID 108828550

IUPAC(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(C(C)=O)c2cccc(N)c2)cc1
InChIInChI=1S/C19H18N4O3/c1-13(24)23(17-5-3-4-15(21)10-17)12-14(11-20)19(25)22-16-6-8-18(26-2)9-7-16/h3-10,12H,21H2,1-2H3,(H,22,25)/b14-12-
InChIKeyVYHVNZDGODOEQY-OWBHPGMISA-N
MW350.38 g/mol
LogP2.68
Rot. Bonds5

About (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108828550) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID108828550
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(C(C)=O)c2cccc(N)c2)cc1
InChIInChI=1S/C19H18N4O3/c1-13(24)23(17-5-3-4-15(21)10-17)12-14(11-20)19(25)22-16-6-8-18(26-2)9-7-16/h3-10,12H,21H2,1-2H3,(H,22,25)/b14-12-
InChIKeyVYHVNZDGODOEQY-OWBHPGMISA-N
XLogP2.68
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858285
(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859029
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
CID 108819979
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828471
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 108828550) is (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\N(C(C)=O)c2cccc(N)c2)cc1.
What is the InChIKey of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VYHVNZDGODOEQY-OWBHPGMISA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13(24)23(17-5-3-4-15(21)10-17)12-14(11-20)19(25)22-16-6-8-18(26-2)9-7-16/h3-10,12H,21H2,1-2H3,(H,22,25)/b14-12-.
What are the key properties of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 350.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108828550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).