(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide

C17H17ClN2O — CID 6346285

IUPAC(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C17H17ClN2O/c1-13(19-12-14-5-3-2-4-6-14)11-17(21)20-16-9-7-15(18)8-10-16/h2-11,19H,12H2,1H3,(H,20,21)/b13-11+
InChIKeyMORJPKGIPPULPU-ACCUITESSA-N
MW300.79 g/mol
LogP3.97
Rot. Bonds5

About (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide

(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide (PubChem CID 6346285) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
PubChem CID6346285
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C17H17ClN2O/c1-13(19-12-14-5-3-2-4-6-14)11-17(21)20-16-9-7-15(18)8-10-16/h2-11,19H,12H2,1H3,(H,20,21)/b13-11+
InChIKeyMORJPKGIPPULPU-ACCUITESSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
CID 135031821
1-N-benzyl-1-N'-(4-chlorophenyl)ethene-1,1-diamine
CID 142556397
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
(Z)-5-(benzylamino)hex-4-en-1-yn-3-one
CID 176922013
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
2-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]-N-(4-chlorophenyl)acetamide
CID 2699169
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
N-[4-(benzylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 1237676
(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 6995762
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide?
The IUPAC name of (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide (CID 6346285) is (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide.
What is the SMILES notation for (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide?
The canonical SMILES for (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide is C/C(=C\C(=O)Nc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide?
The InChIKey is MORJPKGIPPULPU-ACCUITESSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-13(19-12-14-5-3-2-4-6-14)11-17(21)20-16-9-7-15(18)8-10-16/h2-11,19H,12H2,1H3,(H,20,21)/b13-11+.
What are the key properties of (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide?
(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide has a molecular weight of 300.79 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide is sourced from PubChem (CID 6346285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).