methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate

C16H28N2O2 — CID 64625445

IUPACmethyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCCC(C2CC2)C1
InChIInChI=1S/C16H28N2O2/c1-20-15(19)16(18-10-3-8-17-9-11-18)7-2-4-14(12-16)13-5-6-13/h13-14,17H,2-12H2,1H3
InChIKeyRNWHJKMKUQUBIP-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.79
Rot. Bonds3

About methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate

methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate (PubChem CID 64625445) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
PubChem CID64625445
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Namemethyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCCC(C2CC2)C1
InChIInChI=1S/C16H28N2O2/c1-20-15(19)16(18-10-3-8-17-9-11-18)7-2-4-14(12-16)13-5-6-13/h13-14,17H,2-12H2,1H3
InChIKeyRNWHJKMKUQUBIP-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
CID 62872953
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
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
methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089164
methyl 3-piperazin-1-ylthiane-3-carboxylate
CID 62872957
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
methyl 4-piperazin-1-yl-1-propan-2-ylpiperidine-4-carboxylate
CID 54895312

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate (CID 64625445) is methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate is COC(=O)C1(N2CCCNCC2)CCCC(C2CC2)C1.
What is the InChIKey of methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
The InChIKey is RNWHJKMKUQUBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-20-15(19)16(18-10-3-8-17-9-11-18)7-2-4-14(12-16)13-5-6-13/h13-14,17H,2-12H2,1H3.
What are the key properties of methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate?
methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64625445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).