N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide

C17H22N2O2 — CID 90505574

IUPACN-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
SMILESC#CCOCC1CCCN(C(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C17H22N2O2/c1-3-10-21-13-15-7-5-9-19(12-15)17(20)18-16-8-4-6-14(2)11-16/h1,4,6,8,11,15H,5,7,9-10,12-13H2,2H3,(H,18,20)
InChIKeyXYYNWIAFOSXLPJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.89
Rot. Bonds4

About N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide

N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide (PubChem CID 90505574) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
PubChem CID90505574
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
SMILESC#CCOCC1CCCN(C(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C17H22N2O2/c1-3-10-21-13-15-7-5-9-19(12-15)17(20)18-16-8-4-6-14(2)11-16/h1,4,6,8,11,15H,5,7,9-10,12-13H2,2H3,(H,18,20)
InChIKeyXYYNWIAFOSXLPJ-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 119410579
3-N-methyl-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 47323838
N-(2-methoxyethyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
CID 90505607
(3S)-3-(ethoxymethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]piperidine-1-carboxamide
CID 96546479
3-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817615
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122079740
3-N-(2-methoxyphenyl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817552
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
3-N-[2-(methylamino)ethyl]-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119501337
3-(4-cyanopiperidine-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 49061663

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide (CID 90505574) is N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide is C#CCOCC1CCCN(C(=O)Nc2cccc(C)c2)C1.
What is the InChIKey of N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide?
The InChIKey is XYYNWIAFOSXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-10-21-13-15-7-5-9-19(12-15)17(20)18-16-8-4-6-14(2)11-16/h1,4,6,8,11,15H,5,7,9-10,12-13H2,2H3,(H,18,20).
What are the key properties of N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide?
N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 90505574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).