2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone

C22H32N6O2 — CID 56804516

IUPAC2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCCCC1C1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C22H32N6O2/c1-30-17-22(29)27-13-7-3-6-10-20(27)18-11-14-26(15-12-18)16-21-23-24-25-28(21)19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3
InChIKeyLTXRTLMOXFTYKZ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.29
Rot. Bonds6

About 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone

2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone (PubChem CID 56804516) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
PubChem CID56804516
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCCCC1C1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C22H32N6O2/c1-30-17-22(29)27-13-7-3-6-10-20(27)18-11-14-26(15-12-18)16-21-23-24-25-28(21)19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3
InChIKeyLTXRTLMOXFTYKZ-UHFFFAOYSA-N
XLogP2.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone with MolForge

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Related Compounds

phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95332947
(2R)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]-N-propan-2-ylazepane-1-carboxamide
CID 95348571
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30738891
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
ethyl (3R)-1-[(1-phenyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 31314529
2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30936275
1-[(2R)-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95343995
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 30936083
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30938339

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone (CID 56804516) is 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone is COCC(=O)N1CCCCCC1C1CCN(Cc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
The InChIKey is LTXRTLMOXFTYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-30-17-22(29)27-13-7-3-6-10-20(27)18-11-14-26(15-12-18)16-21-23-24-25-28(21)19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3.
What are the key properties of 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone has a molecular weight of 412.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 56804516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).