1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

C23H27N5O2 — CID 46968284

IUPAC1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
SMILESCc1ccccc1OCC1CCCN(C(=O)Cc2ccc(-n3nnnc3C)cc2)C1
InChIInChI=1S/C23H27N5O2/c1-17-6-3-4-8-22(17)30-16-20-7-5-13-27(15-20)23(29)14-19-9-11-21(12-10-19)28-18(2)24-25-26-28/h3-4,6,8-12,20H,5,7,13-16H2,1-2H3
InChIKeyTVDHQNAVAFDIMP-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.14
Rot. Bonds6

About 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (PubChem CID 46968284) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
PubChem CID46968284
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
SMILESCc1ccccc1OCC1CCCN(C(=O)Cc2ccc(-n3nnnc3C)cc2)C1
InChIInChI=1S/C23H27N5O2/c1-17-6-3-4-8-22(17)30-16-20-7-5-13-27(15-20)23(29)14-19-9-11-21(12-10-19)28-18(2)24-25-26-28/h3-4,6,8-12,20H,5,7,13-16H2,1-2H3
InChIKeyTVDHQNAVAFDIMP-UHFFFAOYSA-N
XLogP3.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 119071108
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 70707776
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
3-[(2-methylphenoxy)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991912
1-[3-[(3-amino-2-ethanimidoylphenoxy)methyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 123907463
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (CID 46968284) is 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is Cc1ccccc1OCC1CCCN(C(=O)Cc2ccc(-n3nnnc3C)cc2)C1.
What is the InChIKey of 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The InChIKey is TVDHQNAVAFDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-6-3-4-8-22(17)30-16-20-7-5-13-27(15-20)23(29)14-19-9-11-21(12-10-19)28-18(2)24-25-26-28/h3-4,6,8-12,20H,5,7,13-16H2,1-2H3.
What are the key properties of 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 46968284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).