[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate

C18H24N2O5 — CID 172580792

IUPAC[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate
SMILESCNC(=O)/C=C\N(C=O)CCC(COC(=O)c1ccccc1C)OC
InChIInChI=1S/C18H24N2O5/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(13-21)11-9-17(22)19-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,22)/b11-9-
InChIKeyGPCRBZNYNWEVQW-LUAWRHEFSA-N
MW348.40 g/mol
LogP1.28
Rot. Bonds10

About [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate

[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate (PubChem CID 172580792) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate
PubChem CID172580792
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate
SMILESCNC(=O)/C=C\N(C=O)CCC(COC(=O)c1ccccc1C)OC
InChIInChI=1S/C18H24N2O5/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(13-21)11-9-17(22)19-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,22)/b11-9-
InChIKeyGPCRBZNYNWEVQW-LUAWRHEFSA-N
XLogP1.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate?
The IUPAC name of [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate (CID 172580792) is [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate.
What is the SMILES notation for [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate?
The canonical SMILES for [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate is CNC(=O)/C=C\N(C=O)CCC(COC(=O)c1ccccc1C)OC.
What is the InChIKey of [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate?
The InChIKey is GPCRBZNYNWEVQW-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(13-21)11-9-17(22)19-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,22)/b11-9-.
What are the key properties of [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate?
[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate has a molecular weight of 348.40 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate is sourced from PubChem (CID 172580792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).