N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C20H22BrNO4 — CID 76867422

IUPACN-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCCOc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H22BrNO4/c1-3-25-18-9-7-15(13-19(18)24-2)8-10-20(23)22-11-12-26-17-6-4-5-16(21)14-17/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyUYPVOTKJBKEEKR-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.06
Rot. Bonds9

About N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 76867422) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID76867422
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCCOc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H22BrNO4/c1-3-25-18-9-7-15(13-19(18)24-2)8-10-20(23)22-11-12-26-17-6-4-5-16(21)14-17/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyUYPVOTKJBKEEKR-UHFFFAOYSA-N
XLogP4.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-N-[2-(3-fluorophenoxy)ethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35094165
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-naphthalen-1-yloxyethyl)prop-2-enamide
CID 19174613
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
CID 55587982
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318191
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
(E)-N-[(3-ethoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 98812303
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 76867422) is N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NCCOc2cccc(Br)c2)cc1OC.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is UYPVOTKJBKEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-25-18-9-7-15(13-19(18)24-2)8-10-20(23)22-11-12-26-17-6-4-5-16(21)14-17/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 420.30 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76867422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).