(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide

C27H27N3O — CID 108830051

IUPAC(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3O/c1-22(2)30(20-24-14-8-4-9-15-24)27(31)25(18-28)21-29(26-16-10-5-11-17-26)19-23-12-6-3-7-13-23/h3-17,21-22H,19-20H2,1-2H3/b25-21-
InChIKeyWBBIHZGQNYMVME-DAFNUICNSA-N
MW409.53 g/mol
LogP5.54
Rot. Bonds8

About (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108830051) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108830051
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3O/c1-22(2)30(20-24-14-8-4-9-15-24)27(31)25(18-28)21-29(26-16-10-5-11-17-26)19-23-12-6-3-7-13-23/h3-17,21-22H,19-20H2,1-2H3/b25-21-
InChIKeyWBBIHZGQNYMVME-DAFNUICNSA-N
XLogP5.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(N-benzylanilino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824842
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829998

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (CID 108830051) is (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is WBBIHZGQNYMVME-DAFNUICNSA-N. The full InChI is InChI=1S/C27H27N3O/c1-22(2)30(20-24-14-8-4-9-15-24)27(31)25(18-28)21-29(26-16-10-5-11-17-26)19-23-12-6-3-7-13-23/h3-17,21-22H,19-20H2,1-2H3/b25-21-.
What are the key properties of (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 409.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).