2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide

C19H28N6O2 — CID 26400539

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide
SMILESCN(C[C@H](O)c1ccccc1)C(=O)Cn1nnnc1CN1CCCCCC1
InChIInChI=1S/C19H28N6O2/c1-23(13-17(26)16-9-5-4-6-10-16)19(27)15-25-18(20-21-22-25)14-24-11-7-2-3-8-12-24/h4-6,9-10,17,26H,2-3,7-8,11-15H2,1H3/t17-/m0/s1
InChIKeyVSEPGIJJHRWDMT-KRWDZBQOSA-N
MW372.47 g/mol
LogP1.24
Rot. Bonds7

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide (PubChem CID 26400539) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide
PubChem CID26400539
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide
SMILESCN(C[C@H](O)c1ccccc1)C(=O)Cn1nnnc1CN1CCCCCC1
InChIInChI=1S/C19H28N6O2/c1-23(13-17(26)16-9-5-4-6-10-16)19(27)15-25-18(20-21-22-25)14-24-11-7-2-3-8-12-24/h4-6,9-10,17,26H,2-3,7-8,11-15H2,1H3/t17-/m0/s1
InChIKeyVSEPGIJJHRWDMT-KRWDZBQOSA-N
XLogP1.24
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide (CID 26400539) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide is CN(C[C@H](O)c1ccccc1)C(=O)Cn1nnnc1CN1CCCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide?
The InChIKey is VSEPGIJJHRWDMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-23(13-17(26)16-9-5-4-6-10-16)19(27)15-25-18(20-21-22-25)14-24-11-7-2-3-8-12-24/h4-6,9-10,17,26H,2-3,7-8,11-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide has a molecular weight of 372.47 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 26400539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).