3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide

C22H27ClN2O3 — CID 55709564

IUPAC3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(C=CC(=O)Nc2ccc(N(C)C)cc2C)cc1OC
InChIInChI=1S/C22H27ClN2O3/c1-6-11-28-22-18(23)13-16(14-20(22)27-5)7-10-21(26)24-19-9-8-17(25(3)4)12-15(19)2/h7-10,12-14H,6,11H2,1-5H3,(H,24,26)
InChIKeyMNGOFVZAGCXYNQ-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.16
Rot. Bonds8

About 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide

3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide (PubChem CID 55709564) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
PubChem CID55709564
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(C=CC(=O)Nc2ccc(N(C)C)cc2C)cc1OC
InChIInChI=1S/C22H27ClN2O3/c1-6-11-28-22-18(23)13-16(14-20(22)27-5)7-10-21(26)24-19-9-8-17(25(3)4)12-15(19)2/h7-10,12-14H,6,11H2,1-5H3,(H,24,26)
InChIKeyMNGOFVZAGCXYNQ-UHFFFAOYSA-N
XLogP5.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methyl-4-propoxyphenyl)prop-2-enamide
CID 60540737
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
CID 86971564
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide
CID 91941768
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26619838
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26712822

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide (CID 55709564) is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide is CCCOc1c(Cl)cc(C=CC(=O)Nc2ccc(N(C)C)cc2C)cc1OC.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide?
The InChIKey is MNGOFVZAGCXYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-6-11-28-22-18(23)13-16(14-20(22)27-5)7-10-21(26)24-19-9-8-17(25(3)4)12-15(19)2/h7-10,12-14H,6,11H2,1-5H3,(H,24,26).
What are the key properties of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide?
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide has a molecular weight of 402.92 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 55709564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).