N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide

C17H22N4O2 — CID 71993854

IUPACN-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide
SMILESCc1ccc(CCN(CC2CCCO2)C(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C17H22N4O2/c1-13-4-6-14(7-5-13)8-9-21(12-15-3-2-10-23-15)17(22)16-11-18-20-19-16/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,18,19,20)
InChIKeyBDXKJYIYNRKMDS-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.98
Rot. Bonds6

About N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide

N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide (PubChem CID 71993854) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide
PubChem CID71993854
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide
SMILESCc1ccc(CCN(CC2CCCO2)C(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C17H22N4O2/c1-13-4-6-14(7-5-13)8-9-21(12-15-3-2-10-23-15)17(22)16-11-18-20-19-16/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,18,19,20)
InChIKeyBDXKJYIYNRKMDS-UHFFFAOYSA-N
XLogP1.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 71993848
3-amino-N-[2-(4-methylphenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrazine-2-carboxamide
CID 96568637
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 71993852
N-[2-(4-methylphenyl)ethyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-4-carboxamide
CID 97070355
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119805868
4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673914
1-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119805841
N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 131939873
4-amino-3-methoxy-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)butanamide;hydrochloride
CID 120593485
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119805871
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide
CID 119336274
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120935357

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide (CID 71993854) is N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide is Cc1ccc(CCN(CC2CCCO2)C(=O)c2cn[nH]n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide?
The InChIKey is BDXKJYIYNRKMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-4-6-14(7-5-13)8-9-21(12-15-3-2-10-23-15)17(22)16-11-18-20-19-16/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide?
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 71993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).