3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

C24H29ClN2O4 — CID 55814699

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCc2cccc(CN3CCOCC3)c2)cc1OC
InChIInChI=1S/C24H29ClN2O4/c1-3-31-24-21(25)14-18(15-22(24)29-2)7-8-23(28)26-16-19-5-4-6-20(13-19)17-27-9-11-30-12-10-27/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,28)
InChIKeyYTNWAASWWMEASQ-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.91
Rot. Bonds9

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 55814699) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID55814699
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCc2cccc(CN3CCOCC3)c2)cc1OC
InChIInChI=1S/C24H29ClN2O4/c1-3-31-24-21(25)14-18(15-22(24)29-2)7-8-23(28)26-16-19-5-4-6-20(13-19)17-27-9-11-30-12-10-27/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,28)
InChIKeyYTNWAASWWMEASQ-UHFFFAOYSA-N
XLogP3.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
CID 60533292
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259649
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18227255
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide
CID 39587016
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
CID 72689909

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 55814699) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is CCOc1c(Cl)cc(C=CC(=O)NCc2cccc(CN3CCOCC3)c2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is YTNWAASWWMEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-3-31-24-21(25)14-18(15-22(24)29-2)7-8-23(28)26-16-19-5-4-6-20(13-19)17-27-9-11-30-12-10-27/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,28).
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 444.96 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55814699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).