N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide

C17H18N4O2 — CID 24563995

IUPACN-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H18N4O2/c1-11-3-6-16(23-2)12(9-11)7-8-18-17(22)13-4-5-14-15(10-13)20-21-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyAQIPMLADUQXNBV-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.25
Rot. Bonds5

About N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide

N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 24563995) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID24563995
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H18N4O2/c1-11-3-6-16(23-2)12(9-11)7-8-18-17(22)13-4-5-14-15(10-13)20-21-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyAQIPMLADUQXNBV-UHFFFAOYSA-N
XLogP2.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135413504
Alizapride hydrochloride
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6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide
CID 43008
Vergentan
CID 6410734
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
1-Cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024634
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 1088599
N-(2-phenoxyethyl)-2H-benzotriazole-5-carboxamide
CID 16312999
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 72714468
US10669268, Example 15.26
CID 118270009
US10669268, Example 15.21
CID 118270172
US10669268, Example 19.09
CID 118270460

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide (CID 24563995) is N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide is COc1ccc(C)cc1CCNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is AQIPMLADUQXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-3-6-16(23-2)12(9-11)7-8-18-17(22)13-4-5-14-15(10-13)20-21-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-5-methylphenyl)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 24563995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).