(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide

C16H13Cl2NO — CID 898158

IUPAC(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccccc1
InChIInChI=1S/C16H13Cl2NO/c17-14-8-6-12(10-15(14)18)7-9-16(20)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20)/b9-7+
InChIKeyNGMRUAKWMPBPLB-VQHVLOKHSA-N
MW306.19 g/mol
LogP4.32
Rot. Bonds4

About (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 898158) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID898158
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccccc1
InChIInChI=1S/C16H13Cl2NO/c17-14-8-6-12(10-15(14)18)7-9-16(20)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20)/b9-7+
InChIKeyNGMRUAKWMPBPLB-VQHVLOKHSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
CID 108761232
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium
CID 143173977
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide (CID 898158) is (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is NGMRUAKWMPBPLB-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c17-14-8-6-12(10-15(14)18)7-9-16(20)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,20)/b9-7+.
What are the key properties of (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 306.19 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 898158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).