3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide

C17H25ClN2O3 — CID 78774034

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
SMILESCCN(CC)CCNC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C17H25ClN2O3/c1-5-20(6-2)10-9-19-16(21)8-7-13-11-14(18)17(23-4)15(12-13)22-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,21)
InChIKeyPWKOUMPTHCYCRE-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.83
Rot. Bonds9

About 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide

3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide (PubChem CID 78774034) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
PubChem CID78774034
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
SMILESCCN(CC)CCNC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C17H25ClN2O3/c1-5-20(6-2)10-9-19-16(21)8-7-13-11-14(18)17(23-4)15(12-13)22-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,21)
InChIKeyPWKOUMPTHCYCRE-UHFFFAOYSA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
CID 98807950
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308852

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide (CID 78774034) is 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide is CCN(CC)CCNC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide?
The InChIKey is PWKOUMPTHCYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-5-20(6-2)10-9-19-16(21)8-7-13-11-14(18)17(23-4)15(12-13)22-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,19,21).
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide?
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide has a molecular weight of 340.85 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 78774034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).