cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate

C19H26N2O2 — CID 70001332

IUPACcyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate
SMILESO=C(OC1C=CCCCC1)c1cccc(CN2CCNCC2)c1
InChIInChI=1S/C19H26N2O2/c22-19(23-18-8-3-1-2-4-9-18)17-7-5-6-16(14-17)15-21-12-10-20-11-13-21/h3,5-8,14,18,20H,1-2,4,9-13,15H2
InChIKeyFEZSXUJTZXRNNM-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.75
Rot. Bonds4

About cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate

cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate (PubChem CID 70001332) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namecyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate
PubChem CID70001332
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Namecyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate
SMILESO=C(OC1C=CCCCC1)c1cccc(CN2CCNCC2)c1
InChIInChI=1S/C19H26N2O2/c22-19(23-18-8-3-1-2-4-9-18)17-7-5-6-16(14-17)15-21-12-10-20-11-13-21/h3,5-8,14,18,20H,1-2,4,9-13,15H2
InChIKeyFEZSXUJTZXRNNM-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate
CID 139979639
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847

Frequently Asked Questions

What is the IUPAC name of cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate?
The IUPAC name of cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate (CID 70001332) is cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate.
What is the SMILES notation for cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate?
The canonical SMILES for cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate is O=C(OC1C=CCCCC1)c1cccc(CN2CCNCC2)c1.
What is the InChIKey of cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate?
The InChIKey is FEZSXUJTZXRNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-19(23-18-8-3-1-2-4-9-18)17-7-5-6-16(14-17)15-21-12-10-20-11-13-21/h3,5-8,14,18,20H,1-2,4,9-13,15H2.
What are the key properties of cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate?
cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate has a molecular weight of 314.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-en-1-yl 3-(piperazin-1-ylmethyl)benzoate is sourced from PubChem (CID 70001332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).