4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide

C24H29ClN2O4 — CID 55611857

IUPAC4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C(C)C)cc2)cc(Cl)c1OC
InChIInChI=1S/C24H29ClN2O4/c1-6-31-21-14-18(13-20(25)23(21)30-5)9-12-22(28)26-15-17-7-10-19(11-8-17)24(29)27(4)16(2)3/h7-14,16H,6,15H2,1-5H3,(H,26,28)/b12-9+
InChIKeyUJPNCZFNGWVKEL-FMIVXFBMSA-N
MW444.96 g/mol
LogP4.56
Rot. Bonds9

About 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 55611857) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID55611857
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C(C)C)cc2)cc(Cl)c1OC
InChIInChI=1S/C24H29ClN2O4/c1-6-31-21-14-18(13-20(25)23(21)30-5)9-12-22(28)26-15-17-7-10-19(11-8-17)24(29)27(4)16(2)3/h7-14,16H,6,15H2,1-5H3,(H,26,28)/b12-9+
InChIKeyUJPNCZFNGWVKEL-FMIVXFBMSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
(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-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
(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-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 55611857) is 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide is CCOc1cc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C(C)C)cc2)cc(Cl)c1OC.
What is the InChIKey of 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is UJPNCZFNGWVKEL-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-6-31-21-14-18(13-20(25)23(21)30-5)9-12-22(28)26-15-17-7-10-19(11-8-17)24(29)27(4)16(2)3/h7-14,16H,6,15H2,1-5H3,(H,26,28)/b12-9+.
What are the key properties of 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 444.96 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 55611857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).