2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide

C19H28N6O — CID 42155610

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1nnnc1CN1CCCCCC1)NCCCc1ccccc1
InChIInChI=1S/C19H28N6O/c26-19(20-12-8-11-17-9-4-3-5-10-17)16-25-18(21-22-23-25)15-24-13-6-1-2-7-14-24/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,26)
InChIKeyMWMHQZINDFQISE-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.80
Rot. Bonds8

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 42155610) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID42155610
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1nnnc1CN1CCCCCC1)NCCCc1ccccc1
InChIInChI=1S/C19H28N6O/c26-19(20-12-8-11-17-9-4-3-5-10-17)16-25-18(21-22-23-25)15-24-13-6-1-2-7-14-24/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,26)
InChIKeyMWMHQZINDFQISE-UHFFFAOYSA-N
XLogP1.80
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide (CID 42155610) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide is O=C(Cn1nnnc1CN1CCCCCC1)NCCCc1ccccc1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is MWMHQZINDFQISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c26-19(20-12-8-11-17-9-4-3-5-10-17)16-25-18(21-22-23-25)15-24-13-6-1-2-7-14-24/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,26).
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 356.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 42155610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).