2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide

C17H22N4O2 — CID 164637490

IUPAC2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCc3nnn(C)c3C2)c(C)c1
InChIInChI=1S/C17H22N4O2/c1-11-8-14(23-3)6-4-12(11)9-17(22)18-13-5-7-15-16(10-13)21(2)20-19-15/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyNVGVWBXBMPBBRR-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.35
Rot. Bonds4

About 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide

2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide (PubChem CID 164637490) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide
PubChem CID164637490
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCc3nnn(C)c3C2)c(C)c1
InChIInChI=1S/C17H22N4O2/c1-11-8-14(23-3)6-4-12(11)9-17(22)18-13-5-7-15-16(10-13)21(2)20-19-15/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyNVGVWBXBMPBBRR-ZDUSSCGKSA-N
XLogP1.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxy-2-methylphenyl)-N-(5-methoxy-1-methylpyrazol-3-yl)acetamide
CID 138027048
2-(2-chloro-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110769934
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
2-chloro-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 100968562
methyl 2-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]-2-methylpropanoate
CID 70239669
N-cycloheptyl-2-(2,5-dimethoxyphenyl)acetamide
CID 7580886
2-chloro-N-[(4-methoxy-2-methylphenyl)methyl]acetamide
CID 166403863
2-(2,5-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 78901882
2-ethyl-2-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]butanoic acid
CID 54464746
2-(2-chloro-4-methoxyphenyl)-N-(4-ethylcyclohexyl)acetamide
CID 69042089
methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
CID 54486368
N-cyclopropyl-2-[(2,5-dimethoxyphenyl)methylamino]acetamide
CID 43401917

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide (CID 164637490) is 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide is COc1ccc(CC(=O)N[C@H]2CCc3nnn(C)c3C2)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide?
The InChIKey is NVGVWBXBMPBBRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-8-14(23-3)6-4-12(11)9-17(22)18-13-5-7-15-16(10-13)21(2)20-19-15/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide?
2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide has a molecular weight of 314.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-N-[(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl]acetamide is sourced from PubChem (CID 164637490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).