(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide

C26H31N3O7 — CID 55638944

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C26H31N3O7/c1-33-21-13-17(7-9-20(21)36-16-24(27)30)8-10-25(31)28-19-15-23(35-3)22(34-2)14-18(19)26(32)29-11-5-4-6-12-29/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H2,27,30)(H,28,31)/b10-8+
InChIKeyWJGLPWVHRXOECT-CSKARUKUSA-N
MW497.55 g/mol
LogP2.85
Rot. Bonds10

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 55638944) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID55638944
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C26H31N3O7/c1-33-21-13-17(7-9-20(21)36-16-24(27)30)8-10-25(31)28-19-15-23(35-3)22(34-2)14-18(19)26(32)29-11-5-4-6-12-29/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H2,27,30)(H,28,31)/b10-8+
InChIKeyWJGLPWVHRXOECT-CSKARUKUSA-N
XLogP2.85
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55639593
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
CID 55432822
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 55639596
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide (CID 55638944) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c(C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is WJGLPWVHRXOECT-CSKARUKUSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-33-21-13-17(7-9-20(21)36-16-24(27)30)8-10-25(31)28-19-15-23(35-3)22(34-2)14-18(19)26(32)29-11-5-4-6-12-29/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H2,27,30)(H,28,31)/b10-8+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 497.55 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55638944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).