[2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone

C18H23N5O2 — CID 166316543

IUPAC[2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
SMILESC=C(C)COc1ccccc1C(=O)N1CCCC(C)(c2nn[nH]n2)C1
InChIInChI=1S/C18H23N5O2/c1-13(2)11-25-15-8-5-4-7-14(15)16(24)23-10-6-9-18(3,12-23)17-19-21-22-20-17/h4-5,7-8H,1,6,9-12H2,2-3H3,(H,19,20,21,22)
InChIKeyDMLUXMRPNBBVSV-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.35
Rot. Bonds5

About [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone

[2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 166316543) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
PubChem CID166316543
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
SMILESC=C(C)COc1ccccc1C(=O)N1CCCC(C)(c2nn[nH]n2)C1
InChIInChI=1S/C18H23N5O2/c1-13(2)11-25-15-8-5-4-7-14(15)16(24)23-10-6-9-18(3,12-23)17-19-21-22-20-17/h4-5,7-8H,1,6,9-12H2,2-3H3,(H,19,20,21,22)
InChIKeyDMLUXMRPNBBVSV-UHFFFAOYSA-N
XLogP2.35
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylprop-2-enoxy)benzoyl]piperidine-3-carboxylic acid
CID 54794321
1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 167987033
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
(3R)-1'-(2-ethoxybenzoyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 95718494
(3S)-1'-(2-ethoxybenzoyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 95718493
[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150925
2-[2-[3-(aminomethyl)-3-hydroxyazetidine-1-carbonyl]phenoxy]acetamide
CID 167850088
2-[(3R)-1-(2-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124960724
2-[2-methoxy-4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenoxy]acetamide
CID 119129651
[2-(difluoromethoxy)phenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875311
2-[2-(4-ethyl-4-hydroxypiperidine-1-carbonyl)phenoxy]acetamide
CID 119138250
2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)phenoxy]acetamide
CID 119125116

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone (CID 166316543) is [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone is C=C(C)COc1ccccc1C(=O)N1CCCC(C)(c2nn[nH]n2)C1.
What is the InChIKey of [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is DMLUXMRPNBBVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13(2)11-25-15-8-5-4-7-14(15)16(24)23-10-6-9-18(3,12-23)17-19-21-22-20-17/h4-5,7-8H,1,6,9-12H2,2-3H3,(H,19,20,21,22).
What are the key properties of [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
[2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 341.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoxy)phenyl]-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 166316543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).