(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide

C20H28Cl2N2O — CID 19004625

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC1CCC(N(CCN(C)C)C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H28Cl2N2O/c1-15-4-8-17(9-5-15)24(13-12-23(2)3)20(25)11-7-16-6-10-18(21)19(22)14-16/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3/b11-7+
InChIKeyIQLCQGFLKMLBAT-YRNVUSSQSA-N
MW383.36 g/mol
LogP4.98
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 19004625) has the molecular formula C20H28Cl2N2O and a molecular weight of 383.36 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID19004625
Molecular FormulaC20H28Cl2N2O
Molecular Weight383.36 g/mol
Exact Mass382.16
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC1CCC(N(CCN(C)C)C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H28Cl2N2O/c1-15-4-8-17(9-5-15)24(13-12-23(2)3)20(25)11-7-16-6-10-18(21)19(22)14-16/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3/b11-7+
InChIKeyIQLCQGFLKMLBAT-YRNVUSSQSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54183344
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 19004583
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 60845085
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
(E)-3-(3-chlorophenyl)-N-cyclopropyl-N-(2-hydroxyethyl)prop-2-enamide
CID 43577307
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide (CID 19004625) is (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide is CC1CCC(N(CCN(C)C)C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is IQLCQGFLKMLBAT-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H28Cl2N2O/c1-15-4-8-17(9-5-15)24(13-12-23(2)3)20(25)11-7-16-6-10-18(21)19(22)14-16/h6-7,10-11,14-15,17H,4-5,8-9,12-13H2,1-3H3/b11-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 383.36 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 19004625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).