2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

C18H25N5O2 — CID 56821098

IUPAC2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCCc1nnnn1CC(=O)N1CCCCCC1c1ccc(OC)cc1
InChIInChI=1S/C18H25N5O2/c1-3-17-19-20-21-23(17)13-18(24)22-12-6-4-5-7-16(22)14-8-10-15(25-2)11-9-14/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyWSOKYSLSSQHMND-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.39
Rot. Bonds5

About 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (PubChem CID 56821098) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
PubChem CID56821098
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCCc1nnnn1CC(=O)N1CCCCCC1c1ccc(OC)cc1
InChIInChI=1S/C18H25N5O2/c1-3-17-19-20-21-23(17)13-18(24)22-12-6-4-5-7-16(22)14-8-10-15(25-2)11-9-14/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyWSOKYSLSSQHMND-UHFFFAOYSA-N
XLogP2.39
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone with MolForge

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 39687325
2-(2-ethylbenzimidazol-1-yl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 40713288
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]ethanone
CID 45235837
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 94149813
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42890766
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (CID 56821098) is 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is CCc1nnnn1CC(=O)N1CCCCCC1c1ccc(OC)cc1.
What is the InChIKey of 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The InChIKey is WSOKYSLSSQHMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-17-19-20-21-23(17)13-18(24)22-12-6-4-5-7-16(22)14-8-10-15(25-2)11-9-14/h8-11,16H,3-7,12-13H2,1-2H3.
What are the key properties of 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone has a molecular weight of 343.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 56821098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).