ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate

C17H32N2O2 — CID 65089166

IUPACethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
SMILESCCCC1CCCC(C(=O)OCC)(N2CCNCC2)CC1
InChIInChI=1S/C17H32N2O2/c1-3-6-15-7-5-9-17(10-8-15,16(20)21-4-2)19-13-11-18-12-14-19/h15,18H,3-14H2,1-2H3
InChIKeyLBAVUMLDZAJZOK-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.57
Rot. Bonds5

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

ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate (PubChem CID 65089166) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
PubChem CID65089166
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nameethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
SMILESCCCC1CCCC(C(=O)OCC)(N2CCNCC2)CC1
InChIInChI=1S/C17H32N2O2/c1-3-6-15-7-5-9-17(10-8-15,16(20)21-4-2)19-13-11-18-12-14-19/h15,18H,3-14H2,1-2H3
InChIKeyLBAVUMLDZAJZOK-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089164
methyl 1-piperazin-1-yl-4-propylcyclohexane-1-carboxylate
CID 54895216
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
CID 54895081
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232
ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976410
ethyl 1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066897
ethyl 1-(butan-2-ylamino)-4-propylcycloheptane-1-carboxylate
CID 65089169
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 61002837
ethyl 1-amino-4-piperidin-1-ylpiperidine-4-carboxylate
CID 143410783
ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
CID 106873028
methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
CID 65085861

Frequently Asked Questions

What is the IUPAC name of ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate (CID 65089166) is ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate is CCCC1CCCC(C(=O)OCC)(N2CCNCC2)CC1.
What is the InChIKey of ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
The InChIKey is LBAVUMLDZAJZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-3-6-15-7-5-9-17(10-8-15,16(20)21-4-2)19-13-11-18-12-14-19/h15,18H,3-14H2,1-2H3.
What are the key properties of ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate?
ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate is sourced from PubChem (CID 65089166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).