1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane

C16H23N5 — CID 1454749

IUPAC1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
SMILESc1ccc(CCn2nnnc2CN2CCCCCC2)cc1
InChIInChI=1S/C16H23N5/c1-2-7-12-20(11-6-1)14-16-17-18-19-21(16)13-10-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14H2
InChIKeyHPPREXUJPMNRMC-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.29
Rot. Bonds5

About 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane

1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane (PubChem CID 1454749) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
PubChem CID1454749
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
SMILESc1ccc(CCn2nnnc2CN2CCCCCC2)cc1
InChIInChI=1S/C16H23N5/c1-2-7-12-20(11-6-1)14-16-17-18-19-21(16)13-10-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14H2
InChIKeyHPPREXUJPMNRMC-UHFFFAOYSA-N
XLogP2.29
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidin-4-ol
CID 1454747
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
1-(2,3-dimethylphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 4990315
1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449048
1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
CID 3210595
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
N-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62736869
4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde
CID 53310713
1-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine
CID 3213474
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688
1-benzylazepane
CID 10954328
1-benzyl-N-(piperidin-1-ylmethyl)tetrazol-5-amine
CID 134112290

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane (CID 1454749) is 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane is c1ccc(CCn2nnnc2CN2CCCCCC2)cc1.
What is the InChIKey of 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is HPPREXUJPMNRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-2-7-12-20(11-6-1)14-16-17-18-19-21(16)13-10-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14H2.
What are the key properties of 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 285.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 1454749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).