(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide

C17H23Cl2NO — CID 6076120

IUPAC(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESCCCCN(CCCC)C(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C17H23Cl2NO/c1-3-5-12-20(13-6-4-2)17(21)11-10-14-15(18)8-7-9-16(14)19/h7-11H,3-6,12-13H2,1-2H3/b11-10+
InChIKeySEATVERTXAWTCG-ZHACJKMWSA-N
MW328.28 g/mol
LogP5.44
Rot. Bonds8

About (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide

(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 6076120) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID6076120
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESCCCCN(CCCC)C(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C17H23Cl2NO/c1-3-5-12-20(13-6-4-2)17(21)11-10-14-15(18)8-7-9-16(14)19/h7-11H,3-6,12-13H2,1-2H3/b11-10+
InChIKeySEATVERTXAWTCG-ZHACJKMWSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-N,N-dihexylprop-2-enamide
CID 4626458
(E)-3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6026974
3-(2,6-dichlorophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79381969
methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61011044
(E)-N-benzyl-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78854693
(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78856037
(E)-N,N-dibutyl-3-(4-tert-butylphenyl)prop-2-enamide
CID 6163313
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide (CID 6076120) is (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide is CCCCN(CCCC)C(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is SEATVERTXAWTCG-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-3-5-12-20(13-6-4-2)17(21)11-10-14-15(18)8-7-9-16(14)19/h7-11H,3-6,12-13H2,1-2H3/b11-10+.
What are the key properties of (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide?
(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 328.28 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 6076120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).