[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C18H18N2O4 — CID 94392752

IUPAC[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C\c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C18H18N2O4/c1-19-17(21)13-24-18(22)10-7-14-5-8-16(9-6-14)23-12-15-4-2-3-11-20-15/h2-11H,12-13H2,1H3,(H,19,21)/b10-7-
InChIKeyBJNLLLNUIIKUEN-YFHOEESVSA-N
MW326.35 g/mol
LogP1.96
Rot. Bonds7

About [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 94392752) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID94392752
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C\c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C18H18N2O4/c1-19-17(21)13-24-18(22)10-7-14-5-8-16(9-6-14)23-12-15-4-2-3-11-20-15/h2-11H,12-13H2,1H3,(H,19,21)/b10-7-
InChIKeyBJNLLLNUIIKUEN-YFHOEESVSA-N
XLogP1.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737778
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737572
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737807
[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737662
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55995079
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
N-methyl-2-(pyridin-2-ylmethoxy)acetamide
CID 66785748

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 94392752) is [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is CNC(=O)COC(=O)/C=C\c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is BJNLLLNUIIKUEN-YFHOEESVSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-19-17(21)13-24-18(22)10-7-14-5-8-16(9-6-14)23-12-15-4-2-3-11-20-15/h2-11H,12-13H2,1H3,(H,19,21)/b10-7-.
What are the key properties of [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 94392752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).