4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide

C17H27NO4 — CID 143294962

IUPAC4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCOCCOCC1=C(OC)C=CCC(C(=O)N(C)C(C)C)=C1
InChIInChI=1S/C17H27NO4/c1-13(2)18(3)17(19)14-7-6-8-16(21-5)15(11-14)12-22-10-9-20-4/h6,8,11,13H,7,9-10,12H2,1-5H3
InChIKeyCNJCRHBTFWJAGA-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.30
Rot. Bonds8

About 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide

4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 143294962) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
PubChem CID143294962
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCOCCOCC1=C(OC)C=CCC(C(=O)N(C)C(C)C)=C1
InChIInChI=1S/C17H27NO4/c1-13(2)18(3)17(19)14-7-6-8-16(21-5)15(11-14)12-22-10-9-20-4/h6,8,11,13H,7,9-10,12H2,1-5H3
InChIKeyCNJCRHBTFWJAGA-UHFFFAOYSA-N
XLogP2.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide (CID 143294962) is 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide is COCCOCC1=C(OC)C=CCC(C(=O)N(C)C(C)C)=C1.
What is the InChIKey of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is CNJCRHBTFWJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-13(2)18(3)17(19)14-7-6-8-16(21-5)15(11-14)12-22-10-9-20-4/h6,8,11,13H,7,9-10,12H2,1-5H3.
What are the key properties of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 143294962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).