(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H20N4O3 — CID 108858285

IUPAC(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\N(C(C)=O)c1cccc(N)c1
InChIInChI=1S/C20H20N4O3/c1-13-7-8-19(27-3)18(9-13)23-20(26)15(11-21)12-24(14(2)25)17-6-4-5-16(22)10-17/h4-10,12H,22H2,1-3H3,(H,23,26)/b15-12-
InChIKeyVUNMNBRMXQUCMH-QINSGFPZSA-N
MW364.41 g/mol
LogP2.98
Rot. Bonds5

About (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858285) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858285
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\N(C(C)=O)c1cccc(N)c1
InChIInChI=1S/C20H20N4O3/c1-13-7-8-19(27-3)18(9-13)23-20(26)15(11-21)12-24(14(2)25)17-6-4-5-16(22)10-17/h4-10,12H,22H2,1-3H3,(H,23,26)/b15-12-
InChIKeyVUNMNBRMXQUCMH-QINSGFPZSA-N
XLogP2.98
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.98
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-(4-methoxyphenyl)prop-2-enamide
CID 108828550
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857718
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858157
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108818516
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-3-(N-acetyl-3-aminoanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859029
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858345
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108858108
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850521

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858285) is (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\N(C(C)=O)c1cccc(N)c1.
What is the InChIKey of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is VUNMNBRMXQUCMH-QINSGFPZSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-7-8-19(27-3)18(9-13)23-20(26)15(11-21)12-24(14(2)25)17-6-4-5-16(22)10-17/h4-10,12H,22H2,1-3H3,(H,23,26)/b15-12-.
What are the key properties of (Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 364.41 g/mol, XLogP of 2.98, 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-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).