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

C19H28N6O2 — CID 45248605

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
SMILESCN(CC(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
InChIKeyVSEPGIJJHRWDMT-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.24
Rot. Bonds7

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

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide (PubChem CID 45248605) 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-(2-hydroxy-2-phenylethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
PubChem CID45248605
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
SMILESCN(CC(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
InChIKeyVSEPGIJJHRWDMT-UHFFFAOYSA-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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Related Compounds

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide
CID 26400539
methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]-methylamino]acetate
CID 26326057
N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butanamide
CID 45215800
2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetic acid;hydrochloride
CID 75357903
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 42241219
N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 45212940
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
CID 1454749
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-methylacetamide
CID 29087580
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 26412938
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
CID 42531125
N-(1-benzylpiperidin-3-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 45250145
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 42401938

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide (CID 45248605) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide is CN(CC(O)c1ccccc1)C(=O)Cn1nnnc1CN1CCCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
The InChIKey is VSEPGIJJHRWDMT-UHFFFAOYSA-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.
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(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-(2-hydroxy-2-phenylethyl)-N-methylacetamide is sourced from PubChem (CID 45248605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).