[4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate

C20H22N2O6 — CID 134394172

IUPAC[4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate
SMILESO=C(COc1ccc(/C=C/c2ccc(COC(=O)NCO)cc2)cc1)NCO
InChIInChI=1S/C20H22N2O6/c23-13-21-19(25)12-27-18-9-7-16(8-10-18)2-1-15-3-5-17(6-4-15)11-28-20(26)22-14-24/h1-10,23-24H,11-14H2,(H,21,25)(H,22,26)/b2-1+
InChIKeyMGDWNELFLPPPIF-OWOJBTEDSA-N
MW386.40 g/mol
LogP1.48
Rot. Bonds9

About [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate

[4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate (PubChem CID 134394172) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate.

Molecular Properties

Compound Name[4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate
PubChem CID134394172
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate
SMILESO=C(COc1ccc(/C=C/c2ccc(COC(=O)NCO)cc2)cc1)NCO
InChIInChI=1S/C20H22N2O6/c23-13-21-19(25)12-27-18-9-7-16(8-10-18)2-1-15-3-5-17(6-4-15)11-28-20(26)22-14-24/h1-10,23-24H,11-14H2,(H,21,25)(H,22,26)/b2-1+
InChIKeyMGDWNELFLPPPIF-OWOJBTEDSA-N
XLogP1.48
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(hydroxymethyl)-2-[4-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]phenoxy]acetamide
CID 134394183
N-(2-hydroxyethyl)-2-[4-[(E)-2-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]ethenyl]phenoxy]acetamide
CID 134394160
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641
N-(2-aminoethyl)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]acetamide
CID 39163292
2-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]acetamide
CID 16774708
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
N-carbamoyl-2-[4-(hydroxymethyl)phenoxy]acetamide
CID 28561616
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
benzyl 2-[(2-naphthalen-2-yloxyacetyl)amino]acetate
CID 7980506
benzyl N-[(2-naphthalen-2-yloxyacetyl)amino]carbamate
CID 4935803

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate?
The IUPAC name of [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate (CID 134394172) is [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate.
What is the SMILES notation for [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate?
The canonical SMILES for [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate is O=C(COc1ccc(/C=C/c2ccc(COC(=O)NCO)cc2)cc1)NCO.
What is the InChIKey of [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate?
The InChIKey is MGDWNELFLPPPIF-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-13-21-19(25)12-27-18-9-7-16(8-10-18)2-1-15-3-5-17(6-4-15)11-28-20(26)22-14-24/h1-10,23-24H,11-14H2,(H,21,25)(H,22,26)/b2-1+.
What are the key properties of [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate?
[4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate has a molecular weight of 386.40 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-[2-(hydroxymethylamino)-2-oxoethoxy]phenyl]ethenyl]phenyl]methyl N-(hydroxymethyl)carbamate is sourced from PubChem (CID 134394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).