benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate

C18H26N2O3 — CID 170562977

IUPACbenzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate
SMILESC=CCCCOCC1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C18H26N2O3/c1-2-3-7-12-22-15-17-13-20(11-10-19-17)18(21)23-14-16-8-5-4-6-9-16/h2,4-6,8-9,17,19H,1,3,7,10-15H2
InChIKeyYJYVGSJAQUGNPR-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.58
Rot. Bonds8

About benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate

benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate (PubChem CID 170562977) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate
PubChem CID170562977
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate
SMILESC=CCCCOCC1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C18H26N2O3/c1-2-3-7-12-22-15-17-13-20(11-10-19-17)18(21)23-14-16-8-5-4-6-9-16/h2,4-6,8-9,17,19H,1,3,7,10-15H2
InChIKeyYJYVGSJAQUGNPR-UHFFFAOYSA-N
XLogP2.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl (3R)-3-propan-2-ylpiperazine-1-carboxylate
CID 45072623
2-methylpropyl 3-benzylpiperazine-1-carboxylate
CID 82248433
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290
benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
CID 177261956
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate (CID 170562977) is benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate is C=CCCCOCC1CN(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate?
The InChIKey is YJYVGSJAQUGNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-7-12-22-15-17-13-20(11-10-19-17)18(21)23-14-16-8-5-4-6-9-16/h2,4-6,8-9,17,19H,1,3,7,10-15H2.
What are the key properties of benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate?
benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170562977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).