2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide

C16H22ClN5O — CID 46608299

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5O/c1-3-4-5-6-12(2)18-15(23)11-22-20-16(19-21-22)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,23)
InChIKeyWJIXALWBISGZCP-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.08
Rot. Bonds8

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide (PubChem CID 46608299) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
PubChem CID46608299
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5O/c1-3-4-5-6-12(2)18-15(23)11-22-20-16(19-21-22)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,23)
InChIKeyWJIXALWBISGZCP-UHFFFAOYSA-N
XLogP3.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminohexan-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide;hydrochloride
CID 119667427
2-[5-(4-bromophenyl)tetrazol-2-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7589146
N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 9491097
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 1454654
N-butan-2-yl-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide
CID 3188668
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-(3-amino-2-methylpropyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 119997682
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 78866090
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465632
2-[5-(4-bromophenyl)tetrazol-2-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7589128
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7490582

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide (CID 46608299) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide?
The InChIKey is WJIXALWBISGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-3-4-5-6-12(2)18-15(23)11-22-20-16(19-21-22)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,23).
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide has a molecular weight of 335.84 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide is sourced from PubChem (CID 46608299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).