3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide

C25H31ClN2O6 — CID 4579015

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C25H31ClN2O6/c1-5-33-21-16-20(28-9-11-32-12-10-28)22(34-6-2)15-19(21)27-24(29)8-7-17-13-18(26)25(31-4)23(14-17)30-3/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,27,29)
InChIKeyPNRSHABIZTUKLR-UHFFFAOYSA-N
MW490.98 g/mol
LogP4.64
Rot. Bonds10

About 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide

3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 4579015) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID4579015
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C25H31ClN2O6/c1-5-33-21-16-20(28-9-11-32-12-10-28)22(34-6-2)15-19(21)27-24(29)8-7-17-13-18(26)25(31-4)23(14-17)30-3/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,27,29)
InChIKeyPNRSHABIZTUKLR-UHFFFAOYSA-N
XLogP4.64
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 6155213
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5190970
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
(E)-3-(2-bromophenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 26413911
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55554073
3-(3,4-diethoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 78780835
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3569750
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide (CID 4579015) is 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is PNRSHABIZTUKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-5-33-21-16-20(28-9-11-32-12-10-28)22(34-6-2)15-19(21)27-24(29)8-7-17-13-18(26)25(31-4)23(14-17)30-3/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,27,29).
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide?
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 490.98 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4579015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).