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

C23H29N5O — CID 3229264

IUPAC1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
SMILESCOc1ccccc1C(c1nnnn1CCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C23H29N5O/c1-29-21-14-8-7-13-20(21)22(27-16-9-2-3-10-17-27)23-24-25-26-28(23)18-15-19-11-5-4-6-12-19/h4-8,11-14,22H,2-3,9-10,15-18H2,1H3
InChIKeyXJGLRLPMNQYYBO-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.89
Rot. Bonds7

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

1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane (PubChem CID 3229264) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
PubChem CID3229264
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
SMILESCOc1ccccc1C(c1nnnn1CCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C23H29N5O/c1-29-21-14-8-7-13-20(21)22(27-16-9-2-3-10-17-27)23-24-25-26-28(23)18-15-19-11-5-4-6-12-19/h4-8,11-14,22H,2-3,9-10,15-18H2,1H3
InChIKeyXJGLRLPMNQYYBO-UHFFFAOYSA-N
XLogP3.89
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane (CID 3229264) is 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane is COc1ccccc1C(c1nnnn1CCc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is XJGLRLPMNQYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-29-21-14-8-7-13-20(21)22(27-16-9-2-3-10-17-27)23-24-25-26-28(23)18-15-19-11-5-4-6-12-19/h4-8,11-14,22H,2-3,9-10,15-18H2,1H3.
What are the key properties of 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane?
1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 391.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 3229264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).