1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one

C25H35NO4 — CID 10387052

IUPAC1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one
SMILESCCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIInChI=1S/C25H35NO4/c1-5-26(19-21-12-9-10-14-23(21)28-2)17-11-7-6-8-13-22(27)20-15-16-24(29-3)25(18-20)30-4/h9-10,12,14-16,18H,5-8,11,13,17,19H2,1-4H3
InChIKeyLBJJMNMZFVILMW-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.37
Rot. Bonds14

About 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one

1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one (PubChem CID 10387052) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one
PubChem CID10387052
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one
SMILESCCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIInChI=1S/C25H35NO4/c1-5-26(19-21-12-9-10-14-23(21)28-2)17-11-7-6-8-13-22(27)20-15-16-24(29-3)25(18-20)30-4/h9-10,12,14-16,18H,5-8,11,13,17,19H2,1-4H3
InChIKeyLBJJMNMZFVILMW-UHFFFAOYSA-N
XLogP5.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one (CID 10387052) is 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one is CCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one?
The InChIKey is LBJJMNMZFVILMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-5-26(19-21-12-9-10-14-23(21)28-2)17-11-7-6-8-13-22(27)20-15-16-24(29-3)25(18-20)30-4/h9-10,12,14-16,18H,5-8,11,13,17,19H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one?
1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one has a molecular weight of 413.56 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one is sourced from PubChem (CID 10387052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).