(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide

C18H18Cl2N2O3 — CID 60532410

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccc(Cl)nc2)cc(Cl)c1OC
InChIInChI=1S/C18H18Cl2N2O3/c1-3-25-15-9-12(8-14(19)18(15)24-2)5-7-17(23)22-11-13-4-6-16(20)21-10-13/h4-10H,3,11H2,1-2H3,(H,22,23)/b7-5+
InChIKeyICWIZARBDUWEJO-FNORWQNLSA-N
MW381.26 g/mol
LogP4.13
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 60532410) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
PubChem CID60532410
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccc(Cl)nc2)cc(Cl)c1OC
InChIInChI=1S/C18H18Cl2N2O3/c1-3-25-15-9-12(8-14(19)18(15)24-2)5-7-17(23)22-11-13-4-6-16(20)21-10-13/h4-10H,3,11H2,1-2H3,(H,22,23)/b7-5+
InChIKeyICWIZARBDUWEJO-FNORWQNLSA-N
XLogP4.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 34557638
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
CID 98807950
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9391700
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide (CID 60532410) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2ccc(Cl)nc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is ICWIZARBDUWEJO-FNORWQNLSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-3-25-15-9-12(8-14(19)18(15)24-2)5-7-17(23)22-11-13-4-6-16(20)21-10-13/h4-10H,3,11H2,1-2H3,(H,22,23)/b7-5+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 381.26 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 60532410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).