1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid

C13H24N2O2 — CID 54890527

IUPAC1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(C(=O)O)N1CCCNCC1
InChIInChI=1S/C13H24N2O2/c1-11-5-2-3-6-13(11,12(16)17)15-9-4-7-14-8-10-15/h11,14H,2-10H2,1H3,(H,16,17)
InChIKeyLLXARGSIJRQLHS-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.32
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid

1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 54890527) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
PubChem CID54890527
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(C(=O)O)N1CCCNCC1
InChIInChI=1S/C13H24N2O2/c1-11-5-2-3-6-13(11,12(16)17)15-9-4-7-14-8-10-15/h11,14H,2-10H2,1H3,(H,16,17)
InChIKeyLLXARGSIJRQLHS-UHFFFAOYSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
CID 106873028
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
3-(1,4-diazepan-1-yl)-2-methyloxolane-3-carboxamide
CID 82719414
2-tert-butyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 43803402
2-methyl-1-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235080
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
2,3-dimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 64756445
2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 81314459
ethyl 2-methyl-1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066918
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 61002837
3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid
CID 114510526
1-(1-methylcyclopentyl)-1,4-diazepane
CID 64686822

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid (CID 54890527) is 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(C(=O)O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is LLXARGSIJRQLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11-5-2-3-6-13(11,12(16)17)15-9-4-7-14-8-10-15/h11,14H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid?
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 240.35 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 54890527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).