(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide

C20H21N3O2 — CID 108827592

IUPAC(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCCc1ccccc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H21N3O2/c21-14-17(20(25)23-18-9-11-19(24)12-10-18)15-22-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,22,24H,4-5,8,13H2,(H,23,25)/b17-15-
InChIKeyAGBNIHGZJZPYJH-ICFOKQHNSA-N
MW335.41 g/mol
LogP3.35
Rot. Bonds8

About (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide (PubChem CID 108827592) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
PubChem CID108827592
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCCc1ccccc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H21N3O2/c21-14-17(20(25)23-18-9-11-19(24)12-10-18)15-22-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,22,24H,4-5,8,13H2,(H,23,25)/b17-15-
InChIKeyAGBNIHGZJZPYJH-ICFOKQHNSA-N
XLogP3.35
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827337
(Z)-N-(4-aminophenyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108817949
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339
(Z)-2-cyano-N-(2-cyanophenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108826845
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108850992
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide (CID 108827592) is (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide is N#C/C(=C/NCCCCc1ccccc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The InChIKey is AGBNIHGZJZPYJH-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-14-17(20(25)23-18-9-11-19(24)12-10-18)15-22-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,22,24H,4-5,8,13H2,(H,23,25)/b17-15-.
What are the key properties of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide is sourced from PubChem (CID 108827592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).