2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide

C27H29N5O3 — CID 3212069

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1
InChIInChI=1S/C27H29N5O3/c1-19-9-8-11-21(17-19)32(25(33)18-31-24-14-7-6-13-23(24)29-30-31)26(27(34)28-15-16-35-3)22-12-5-4-10-20(22)2/h4-14,17,26H,15-16,18H2,1-3H3,(H,28,34)
InChIKeyJPRLBDVMIRXUNO-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.59
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide (PubChem CID 3212069) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
PubChem CID3212069
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1
InChIInChI=1S/C27H29N5O3/c1-19-9-8-11-21(17-19)32(25(33)18-31-24-14-7-6-13-23(24)29-30-31)26(27(34)28-15-16-35-3)22-12-5-4-10-20(22)2/h4-14,17,26H,15-16,18H2,1-3H3,(H,28,34)
InChIKeyJPRLBDVMIRXUNO-UHFFFAOYSA-N
XLogP3.59
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212059
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
CID 40624869
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211909
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3211939
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212175
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide
CID 1463588
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212105
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide
CID 3198599
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide (CID 3212069) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide is COCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The InChIKey is JPRLBDVMIRXUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19-9-8-11-21(17-19)32(25(33)18-31-24-14-7-6-13-23(24)29-30-31)26(27(34)28-15-16-35-3)22-12-5-4-10-20(22)2/h4-14,17,26H,15-16,18H2,1-3H3,(H,28,34).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide has a molecular weight of 471.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 3212069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).