(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide

C23H21N3O2 — CID 142829783

IUPAC(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide
SMILES[H]/N=C/C(N)=C(/Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H21N3O2/c1-16-7-11-19(12-8-16)26-23(27)22(21(25)15-24)28-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-15,24H,25H2,1H3,(H,26,27)/b22-21-,24-15+
InChIKeyRRPQKRLXKQALJV-AYVVTEKVSA-N
MW371.44 g/mol
LogP4.50
Rot. Bonds6

About (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide

(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide (PubChem CID 142829783) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide
PubChem CID142829783
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide
SMILES[H]/N=C/C(N)=C(/Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H21N3O2/c1-16-7-11-19(12-8-16)26-23(27)22(21(25)15-24)28-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-15,24H,25H2,1H3,(H,26,27)/b22-21-,24-15+
InChIKeyRRPQKRLXKQALJV-AYVVTEKVSA-N
XLogP4.50
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
CID 142829916
(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
CID 142829841
3-(4-methylphenoxy)-N-(4-phenylphenyl)propanamide
CID 18276176
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-morpholin-4-ylbut-2-enamide
CID 142829790
(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
2-phenoxy-N-phenylbut-2-enamide
CID 70600024
tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate
CID 142829833
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
(2E)-2-[(4-methylphenoxy)methylidene]-N-(4-methylphenyl)butanamide
CID 67545040
2-[(4-methylphenoxy)methylidene]-N-(4-methylphenyl)butanamide
CID 59498383
[4-[(2-anilino-2-oxoacetyl)amino]phenyl] N-aminocarbamate
CID 19845067

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide?
The IUPAC name of (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide (CID 142829783) is (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide.
What is the SMILES notation for (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide?
The canonical SMILES for (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide is [H]/N=C/C(N)=C(/Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide?
The InChIKey is RRPQKRLXKQALJV-AYVVTEKVSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-16-7-11-19(12-8-16)26-23(27)22(21(25)15-24)28-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-15,24H,25H2,1H3,(H,26,27)/b22-21-,24-15+.
What are the key properties of (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide?
(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide is sourced from PubChem (CID 142829783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).