1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one

C25H44N2O2 — CID 154279335

IUPAC1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cc(N)c(N)cc1OC
InChIInChI=1S/C25H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)21-19-22(26)23(27)20-25(21)29-2/h19-20H,3-18,26-27H2,1-2H3
InChIKeyALMQQYWSZUTWOR-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.30
Rot. Bonds18

About 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one

1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one (PubChem CID 154279335) has the molecular formula C25H44N2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
PubChem CID154279335
Molecular FormulaC25H44N2O2
Molecular Weight404.64 g/mol
Exact Mass404.34
IUPAC Name1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cc(N)c(N)cc1OC
InChIInChI=1S/C25H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)21-19-22(26)23(27)20-25(21)29-2/h19-20H,3-18,26-27H2,1-2H3
InChIKeyALMQQYWSZUTWOR-UHFFFAOYSA-N
XLogP7.30
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(2-decyl-4,5-dimethoxyphenyl)decan-1-one
CID 71424697
1-(5-bromo-4-fluoro-2-methoxyphenyl)decan-1-one
CID 103394166
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43161666
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one?
The IUPAC name of 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one (CID 154279335) is 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one.
What is the SMILES notation for 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one?
The canonical SMILES for 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1cc(N)c(N)cc1OC.
What is the InChIKey of 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one?
The InChIKey is ALMQQYWSZUTWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)21-19-22(26)23(27)20-25(21)29-2/h19-20H,3-18,26-27H2,1-2H3.
What are the key properties of 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one?
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one has a molecular weight of 404.64 g/mol, XLogP of 7.30, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one is sourced from PubChem (CID 154279335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).