ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate

C14H26N2O2 — CID 54890252

IUPACethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N2CCCNCC2)CCCCC1
InChIInChI=1S/C14H26N2O2/c1-2-18-13(17)14(7-4-3-5-8-14)16-11-6-9-15-10-12-16/h15H,2-12H2,1H3
InChIKeyYLWGOJAIFAOCMR-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds3

About ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate

ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate (PubChem CID 54890252) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
PubChem CID54890252
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N2CCCNCC2)CCCCC1
InChIInChI=1S/C14H26N2O2/c1-2-18-13(17)14(7-4-3-5-8-14)16-11-6-9-15-10-12-16/h15H,2-12H2,1H3
InChIKeyYLWGOJAIFAOCMR-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066897
ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976410
ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
CID 54895081
ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089166
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232
ethyl 1-amino-4-piperidin-1-ylpiperidine-4-carboxylate
CID 143410783
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
CID 106873028
tert-butyl 1-piperazin-1-ylcyclohexane-1-carboxylate
CID 167739265
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
CID 62872953

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate (CID 54890252) is ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(N2CCCNCC2)CCCCC1.
What is the InChIKey of ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
The InChIKey is YLWGOJAIFAOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-2-18-13(17)14(7-4-3-5-8-14)16-11-6-9-15-10-12-16/h15H,2-12H2,1H3.
What are the key properties of ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54890252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).