(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide

C22H25ClN2O4 — CID 86971564

IUPAC(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccccc2N(C)C(C)=O)cc1OC
InChIInChI=1S/C22H25ClN2O4/c1-5-12-29-22-17(23)13-16(14-20(22)28-4)10-11-21(27)24-18-8-6-7-9-19(18)25(3)15(2)26/h6-11,13-14H,5,12H2,1-4H3,(H,24,27)/b11-10+
InChIKeyACLMIXZBWLQMMW-ZHACJKMWSA-N
MW416.91 g/mol
LogP4.77
Rot. Bonds8

About (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide

(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 86971564) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID86971564
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccccc2N(C)C(C)=O)cc1OC
InChIInChI=1S/C22H25ClN2O4/c1-5-12-29-22-17(23)13-16(14-20(22)28-4)10-11-21(27)24-18-8-6-7-9-19(18)25(3)15(2)26/h6-11,13-14H,5,12H2,1-4H3,(H,24,27)/b11-10+
InChIKeyACLMIXZBWLQMMW-ZHACJKMWSA-N
XLogP4.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.77
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-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
CID 55709564
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methyl-4-propoxyphenyl)prop-2-enamide
CID 60540737
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
(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-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide (CID 86971564) is (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1c(Cl)cc(/C=C/C(=O)Nc2ccccc2N(C)C(C)=O)cc1OC.
What is the InChIKey of (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is ACLMIXZBWLQMMW-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-5-12-29-22-17(23)13-16(14-20(22)28-4)10-11-21(27)24-18-8-6-7-9-19(18)25(3)15(2)26/h6-11,13-14H,5,12H2,1-4H3,(H,24,27)/b11-10+.
What are the key properties of (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide?
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 86971564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).