3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide

C19H27ClN2O4 — CID 78780979

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C19H27ClN2O4/c1-3-26-19-16(20)13-15(14-17(19)24-2)5-6-18(23)21-7-4-8-22-9-11-25-12-10-22/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,23)
InChIKeyBLNIUKZBRIXIDV-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.60
Rot. Bonds9

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 78780979) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID78780979
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C19H27ClN2O4/c1-3-26-19-16(20)13-15(14-17(19)24-2)5-6-18(23)21-7-4-8-22-9-11-25-12-10-22/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,23)
InChIKeyBLNIUKZBRIXIDV-UHFFFAOYSA-N
XLogP2.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55814699
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259649
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
3,5-dichloro-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 17013971
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 4579015
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 30878612
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 6155213

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide (CID 78780979) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide is CCOc1c(Cl)cc(C=CC(=O)NCCCN2CCOCC2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is BLNIUKZBRIXIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-3-26-19-16(20)13-15(14-17(19)24-2)5-6-18(23)21-7-4-8-22-9-11-25-12-10-22/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,23).
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 382.89 g/mol, XLogP of 2.60, 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-ylpropyl)prop-2-enamide is sourced from PubChem (CID 78780979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).