methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate

C17H32N2O2 — CID 115999224

IUPACmethyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C17H32N2O2/c1-15(2)11-16(3,4)13-17(12-15,14(20)21-5)19-9-6-7-18-8-10-19/h18H,6-13H2,1-5H3
InChIKeyMDTWVRFASXAHEX-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.43
Rot. Bonds2

About methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate

methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate (PubChem CID 115999224) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
PubChem CID115999224
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Namemethyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C17H32N2O2/c1-15(2)11-16(3,4)13-17(12-15,14(20)21-5)19-9-6-7-18-8-10-19/h18H,6-13H2,1-5H3
InChIKeyMDTWVRFASXAHEX-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
CID 115999198
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
CID 65085861
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232
methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
CID 62872953
methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 64625445
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
methyl 3-piperazin-1-ylthiane-3-carboxylate
CID 62872957
methyl 4-piperazin-1-yl-1-propan-2-ylpiperidine-4-carboxylate
CID 54895312
1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
CID 61005750
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate (CID 115999224) is methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate is COC(=O)C1(N2CCCNCC2)CC(C)(C)CC(C)(C)C1.
What is the InChIKey of methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
The InChIKey is MDTWVRFASXAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-15(2)11-16(3,4)13-17(12-15,14(20)21-5)19-9-6-7-18-8-10-19/h18H,6-13H2,1-5H3.
What are the key properties of methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate?
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate has a molecular weight of 296.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate is sourced from PubChem (CID 115999224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).