(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide

C26H23N3O2 — CID 108856766

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C26H23N3O2/c1-20(30)23-13-8-14-25(15-23)28-26(31)24(16-27)19-29(17-21-9-4-2-5-10-21)18-22-11-6-3-7-12-22/h2-15,19H,17-18H2,1H3,(H,28,31)/b24-19-
InChIKeyVFWHTOFDAAPLFZ-CLCOLTQESA-N
MW409.49 g/mol
LogP4.94
Rot. Bonds8

About (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide (PubChem CID 108856766) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
PubChem CID108856766
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C26H23N3O2/c1-20(30)23-13-8-14-25(15-23)28-26(31)24(16-27)19-29(17-21-9-4-2-5-10-21)18-22-11-6-3-7-12-22/h2-15,19H,17-18H2,1H3,(H,28,31)/b24-19-
InChIKeyVFWHTOFDAAPLFZ-CLCOLTQESA-N
XLogP4.94
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108856767
(Z)-N-(3-acetylphenyl)-2-cyano-3-(diethylamino)prop-2-enamide
CID 108856788
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860461
(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818639
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126
(Z)-2-cyano-3-(dibenzylamino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849689
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide (CID 108856766) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
The InChIKey is VFWHTOFDAAPLFZ-CLCOLTQESA-N. The full InChI is InChI=1S/C26H23N3O2/c1-20(30)23-13-8-14-25(15-23)28-26(31)24(16-27)19-29(17-21-9-4-2-5-10-21)18-22-11-6-3-7-12-22/h2-15,19H,17-18H2,1H3,(H,28,31)/b24-19-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide is sourced from PubChem (CID 108856766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).