(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C27H25N3O3 — CID 126235463

IUPAC(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(=O)Nc2ccccc2)cc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H25N3O3/c28-19-23(27(32)29-17-7-10-21-8-3-1-4-9-21)18-22-13-15-25(16-14-22)33-20-26(31)30-24-11-5-2-6-12-24/h1-6,8-9,11-16,18H,7,10,17,20H2,(H,29,32)(H,30,31)/b23-18-
InChIKeyMKMHSBHKJRSUPW-NKFKGCMQSA-N
MW439.52 g/mol
LogP4.36
Rot. Bonds10

About (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126235463) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126235463
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(=O)Nc2ccccc2)cc1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H25N3O3/c28-19-23(27(32)29-17-7-10-21-8-3-1-4-9-21)18-22-13-15-25(16-14-22)33-20-26(31)30-24-11-5-2-6-12-24/h1-6,8-9,11-16,18H,7,10,17,20H2,(H,29,32)(H,30,31)/b23-18-
InChIKeyMKMHSBHKJRSUPW-NKFKGCMQSA-N
XLogP4.36
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126236937
2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 3140809
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541
2-(4-acetamidophenoxy)-N-(3-phenylpropyl)acetamide
CID 2439696
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 91642215
(Z)-3-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249491
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126235463) is (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1ccc(OCC(=O)Nc2ccccc2)cc1)C(=O)NCCCc1ccccc1.
What is the InChIKey of (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is MKMHSBHKJRSUPW-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H25N3O3/c28-19-23(27(32)29-17-7-10-21-8-3-1-4-9-21)18-22-13-15-25(16-14-22)33-20-26(31)30-24-11-5-2-6-12-24/h1-6,8-9,11-16,18H,7,10,17,20H2,(H,29,32)(H,30,31)/b23-18-.
What are the key properties of (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).