[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C22H26N2O4 — CID 55737662

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCC(C)CNC(=O)C(C)OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C22H26N2O4/c1-16(2)14-24-22(26)17(3)28-21(25)12-9-18-7-10-20(11-8-18)27-15-19-6-4-5-13-23-19/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)/b12-9+
InChIKeyKEBCIOBGXQDUGV-FMIVXFBMSA-N
MW382.46 g/mol
LogP3.38
Rot. Bonds9

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55737662) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55737662
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCC(C)CNC(=O)C(C)OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C22H26N2O4/c1-16(2)14-24-22(26)17(3)28-21(25)12-9-18-7-10-20(11-8-18)27-15-19-6-4-5-13-23-19/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)/b12-9+
InChIKeyKEBCIOBGXQDUGV-FMIVXFBMSA-N
XLogP3.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.38
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

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55994306
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737633
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
(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
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
CID 55864279
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4252952
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55737662) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is CC(C)CNC(=O)C(C)OC(=O)/C=C/c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is KEBCIOBGXQDUGV-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(2)14-24-22(26)17(3)28-21(25)12-9-18-7-10-20(11-8-18)27-15-19-6-4-5-13-23-19/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)/b12-9+.
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55737662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).