1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one

C15H30N2O2 — CID 146385182

IUPAC1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one
SMILESCCC(C)(CCCCCO)C(=O)C1CNCCNC1
InChIInChI=1S/C15H30N2O2/c1-3-15(2,7-5-4-6-10-18)14(19)13-11-16-8-9-17-12-13/h13,16-18H,3-12H2,1-2H3
InChIKeyHBVAIBVWGOOSLC-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.33
Rot. Bonds8

About 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one

1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one (PubChem CID 146385182) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one
PubChem CID146385182
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Name1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one
SMILESCCC(C)(CCCCCO)C(=O)C1CNCCNC1
InChIInChI=1S/C15H30N2O2/c1-3-15(2,7-5-4-6-10-18)14(19)13-11-16-8-9-17-12-13/h13,16-18H,3-12H2,1-2H3
InChIKeyHBVAIBVWGOOSLC-UHFFFAOYSA-N
XLogP1.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 79426423
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(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
7-chloro-7-methyloctan-1-ol
CID 139625698
(3S)-N-(2-methylbutan-2-yl)pyrrolidine-3-carboxamide
CID 94915342
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
2-cyclopropyl-7-hydroxy-2-methylheptanoic acid
CID 83148520
4,4-dimethylpentan-1-ol;N-ethylcyclopropanecarboxamide;propane
CID 161174524
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803
2-ethyl-2,7,7-trimethyloctanoic acid
CID 139673893
7-hydroxy-2,2-dimethylheptanoyl chloride
CID 138737346
N-(5-hydroxy-2,2-dimethylpentyl)-2-pyrrolidin-3-ylacetamide
CID 106148292

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one?
The IUPAC name of 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one (CID 146385182) is 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one?
The canonical SMILES for 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one is CCC(C)(CCCCCO)C(=O)C1CNCCNC1.
What is the InChIKey of 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one?
The InChIKey is HBVAIBVWGOOSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-3-15(2,7-5-4-6-10-18)14(19)13-11-16-8-9-17-12-13/h13,16-18H,3-12H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one?
1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one has a molecular weight of 270.42 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-6-yl)-2-ethyl-7-hydroxy-2-methylheptan-1-one is sourced from PubChem (CID 146385182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).