methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate

C16H30N2O2 — CID 65089164

IUPACmethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
SMILESCCCC1CCCC(C(=O)OC)(N2CCNCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-3-5-14-6-4-8-16(9-7-14,15(19)20-2)18-12-10-17-11-13-18/h14,17H,3-13H2,1-2H3
InChIKeyQTWJFIXWXPRQIW-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.18
Rot. Bonds4

About methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate

methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate (PubChem CID 65089164) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
PubChem CID65089164
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Namemethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
SMILESCCCC1CCCC(C(=O)OC)(N2CCNCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-3-5-14-6-4-8-16(9-7-14,15(19)20-2)18-12-10-17-11-13-18/h14,17H,3-13H2,1-2H3
InChIKeyQTWJFIXWXPRQIW-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089166
methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
CID 65085861
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
tert-butyl 1-piperazin-1-ylcyclohexane-1-carboxylate
CID 167739265
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
The IUPAC name of methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate (CID 65089164) is methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate is CCCC1CCCC(C(=O)OC)(N2CCNCC2)CC1.
What is the InChIKey of methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
The InChIKey is QTWJFIXWXPRQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-5-14-6-4-8-16(9-7-14,15(19)20-2)18-12-10-17-11-13-18/h14,17H,3-13H2,1-2H3.
What are the key properties of methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate is sourced from PubChem (CID 65089164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).