1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one

C13H26N2O2 — CID 110923851

IUPAC1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CCCCCO)CC1
InChIInChI=1S/C13H26N2O2/c1-2-13(17)15-9-6-8-14(10-11-15)7-4-3-5-12-16/h16H,2-12H2,1H3
InChIKeyCCSWOCQVPRQVCD-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.09
Rot. Bonds6

About 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110923851) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110923851
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(CCCCCO)CC1
InChIInChI=1S/C13H26N2O2/c1-2-13(17)15-9-6-8-14(10-11-15)7-4-3-5-12-16/h16H,2-12H2,1H3
InChIKeyCCSWOCQVPRQVCD-UHFFFAOYSA-N
XLogP1.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 110923764
3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
CID 46994863
6-(4-methyl-1,4-diazepan-1-yl)hexan-1-ol
CID 107704779
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
1-[4-[1-(3-hydroxypropyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 169228908
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
CID 146645130
10-piperidin-1-yldecan-1-ol
CID 22218518
6-(azacyclotridec-1-yl)hexan-1-ol
CID 101161993
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one (CID 110923851) is 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(CCCCCO)CC1.
What is the InChIKey of 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CCSWOCQVPRQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-13(17)15-9-6-8-14(10-11-15)7-4-3-5-12-16/h16H,2-12H2,1H3.
What are the key properties of 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110923851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).