methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate

C16H22N6O2 — CID 51086868

IUPACmethyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6O2/c1-24-16(23)21-12-10-20(11-13-21)9-5-8-15-17-18-19-22(15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyLSGFWQJLQFCTCW-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate

methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate (PubChem CID 51086868) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
PubChem CID51086868
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Namemethyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6O2/c1-24-16(23)21-12-10-20(11-13-21)9-5-8-15-17-18-19-22(15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyLSGFWQJLQFCTCW-UHFFFAOYSA-N
XLogP0.98
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate (CID 51086868) is methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCCc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
The InChIKey is LSGFWQJLQFCTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-24-16(23)21-12-10-20(11-13-21)9-5-8-15-17-18-19-22(15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate?
methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-phenyltetrazol-5-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 51086868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).