1-(2,3-diaminophenyl)octadecan-1-one

C24H42N2O — CID 68839218

IUPAC1-(2,3-diaminophenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cccc(N)c1N
InChIInChI=1S/C24H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)21-18-17-19-22(25)24(21)26/h17-19H,2-16,20,25-26H2,1H3
InChIKeyZJPMBSQUZWTQSY-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.30
Rot. Bonds17

About 1-(2,3-diaminophenyl)octadecan-1-one

1-(2,3-diaminophenyl)octadecan-1-one (PubChem CID 68839218) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-(2,3-diaminophenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(2,3-diaminophenyl)octadecan-1-one
PubChem CID68839218
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name1-(2,3-diaminophenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1cccc(N)c1N
InChIInChI=1S/C24H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)21-18-17-19-22(25)24(21)26/h17-19H,2-16,20,25-26H2,1H3
InChIKeyZJPMBSQUZWTQSY-UHFFFAOYSA-N
XLogP7.30
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
2,3-diamino-N-hexadecylbenzamide
CID 68850287
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
3-decanoyl-2-hydroxybenzoic acid
CID 54281458

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diaminophenyl)octadecan-1-one?
The IUPAC name of 1-(2,3-diaminophenyl)octadecan-1-one (CID 68839218) is 1-(2,3-diaminophenyl)octadecan-1-one.
What is the SMILES notation for 1-(2,3-diaminophenyl)octadecan-1-one?
The canonical SMILES for 1-(2,3-diaminophenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1cccc(N)c1N.
What is the InChIKey of 1-(2,3-diaminophenyl)octadecan-1-one?
The InChIKey is ZJPMBSQUZWTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)21-18-17-19-22(25)24(21)26/h17-19H,2-16,20,25-26H2,1H3.
What are the key properties of 1-(2,3-diaminophenyl)octadecan-1-one?
1-(2,3-diaminophenyl)octadecan-1-one has a molecular weight of 374.61 g/mol, XLogP of 7.30, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diaminophenyl)octadecan-1-one is sourced from PubChem (CID 68839218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).