1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone

C17H24N6O — CID 859222

IUPAC1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone
SMILESCN(C)c1ccc(-c2nnn(CC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H24N6O/c1-21(2)15-9-7-14(8-10-15)17-18-20-23(19-17)13-16(24)22-11-5-3-4-6-12-22/h7-10H,3-6,11-13H2,1-2H3
InChIKeyDMAKUWAPGLEDMU-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.81
Rot. Bonds4

About 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone

1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone (PubChem CID 859222) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone
PubChem CID859222
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone
SMILESCN(C)c1ccc(-c2nnn(CC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H24N6O/c1-21(2)15-9-7-14(8-10-15)17-18-20-23(19-17)13-16(24)22-11-5-3-4-6-12-22/h7-10H,3-6,11-13H2,1-2H3
InChIKeyDMAKUWAPGLEDMU-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone (CID 859222) is 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone is CN(C)c1ccc(-c2nnn(CC(=O)N3CCCCCC3)n2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is DMAKUWAPGLEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-21(2)15-9-7-14(8-10-15)17-18-20-23(19-17)13-16(24)22-11-5-3-4-6-12-22/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 328.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 859222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).