cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate

C21H28N2O3 — CID 139979639

IUPACcyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)OC3C=CCCCC3)c2)CC1
InChIInChI=1S/C21H28N2O3/c1-17(24)23-13-11-22(12-14-23)16-18-7-6-8-19(15-18)21(25)26-20-9-4-2-3-5-10-20/h4,6-9,15,20H,2-3,5,10-14,16H2,1H3
InChIKeyAZLGRBDZLNVXEA-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.01
Rot. Bonds4

About cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate

cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate (PubChem CID 139979639) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namecyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate
PubChem CID139979639
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namecyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)OC3C=CCCCC3)c2)CC1
InChIInChI=1S/C21H28N2O3/c1-17(24)23-13-11-22(12-14-23)16-18-7-6-8-19(15-18)21(25)26-20-9-4-2-3-5-10-20/h4,6-9,15,20H,2-3,5,10-14,16H2,1H3
InChIKeyAZLGRBDZLNVXEA-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
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-(piperazin-1-ylmethyl)benzoate
CID 70001332
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-cyclobutylbenzamide
CID 119047990
1-[4-[[3-(propan-2-yloxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 176777487
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 101173390
propan-2-yl 3-[(4-oxopiperidin-1-yl)methyl]benzoate
CID 82342755
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629

Frequently Asked Questions

What is the IUPAC name of cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate (CID 139979639) is cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate is CC(=O)N1CCN(Cc2cccc(C(=O)OC3C=CCCCC3)c2)CC1.
What is the InChIKey of cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate?
The InChIKey is AZLGRBDZLNVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-17(24)23-13-11-22(12-14-23)16-18-7-6-8-19(15-18)21(25)26-20-9-4-2-3-5-10-20/h4,6-9,15,20H,2-3,5,10-14,16H2,1H3.
What are the key properties of cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate?
cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate has a molecular weight of 356.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-en-1-yl 3-[(4-acetylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 139979639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).