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

C25H24N2O5 — CID 55994306

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C25H24N2O5/c1-18(25(29)27-22-8-3-4-9-23(22)30-2)32-24(28)15-12-19-10-13-21(14-11-19)31-17-20-7-5-6-16-26-20/h3-16,18H,17H2,1-2H3,(H,27,29)
InChIKeyYJCOLQUTKLRSSE-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.25
Rot. Bonds9

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

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55994306) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55994306
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C25H24N2O5/c1-18(25(29)27-22-8-3-4-9-23(22)30-2)32-24(28)15-12-19-10-13-21(14-11-19)31-17-20-7-5-6-16-26-20/h3-16,18H,17H2,1-2H3,(H,27,29)
InChIKeyYJCOLQUTKLRSSE-UHFFFAOYSA-N
XLogP4.25
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4252952
[1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737662
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737633
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55994306) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is COc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is YJCOLQUTKLRSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-18(25(29)27-22-8-3-4-9-23(22)30-2)32-24(28)15-12-19-10-13-21(14-11-19)31-17-20-7-5-6-16-26-20/h3-16,18H,17H2,1-2H3,(H,27,29).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 432.48 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).