3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid

C14H28N2O2 — CID 82323042

IUPAC3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
SMILESCCCCCCN1CCCN(CCC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-2-3-4-5-8-15-9-6-10-16(13-12-15)11-7-14(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyBAWIJOAVCXVWOP-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.05
Rot. Bonds8

About 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid

3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid (PubChem CID 82323042) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
PubChem CID82323042
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
SMILESCCCCCCN1CCCN(CCC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-2-3-4-5-8-15-9-6-10-16(13-12-15)11-7-14(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyBAWIJOAVCXVWOP-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.05
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

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2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782
acetic acid;1-nonylpiperidine
CID 175874764
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
7-(2-octylpyrazolidin-1-yl)heptanoic acid
CID 70623079
1-dodecylazepane
CID 3366129
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CID 141385441

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid?
The IUPAC name of 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid (CID 82323042) is 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid?
The canonical SMILES for 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid is CCCCCCN1CCCN(CCC(=O)O)CC1.
What is the InChIKey of 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid?
The InChIKey is BAWIJOAVCXVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-2-3-4-5-8-15-9-6-10-16(13-12-15)11-7-14(17)18/h2-13H2,1H3,(H,17,18).
What are the key properties of 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid?
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid has a molecular weight of 256.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid is sourced from PubChem (CID 82323042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).