2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C31H37N5O2 — CID 3195282

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCCC(C)C)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C31H37N5O2/c1-22(2)17-19-32-31(38)30(26-15-13-23(3)14-16-26)35(20-18-25-10-6-5-9-24(25)4)29(37)21-36-28-12-8-7-11-27(28)33-34-36/h5-16,22,30H,17-21H2,1-4H3,(H,32,38)
InChIKeyJLNSPBFFNIDXKV-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.02
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 3195282) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
PubChem CID3195282
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCCC(C)C)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C31H37N5O2/c1-22(2)17-19-32-31(38)30(26-15-13-23(3)14-16-26)35(20-18-25-10-6-5-9-24(25)4)29(37)21-36-28-12-8-7-11-27(28)33-34-36/h5-16,22,30H,17-21H2,1-4H3,(H,32,38)
InChIKeyJLNSPBFFNIDXKV-UHFFFAOYSA-N
XLogP5.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456061
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455728
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455336
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195296
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455586
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455466
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455503
2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 3195282) is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NCCC(C)C)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The InChIKey is JLNSPBFFNIDXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-22(2)17-19-32-31(38)30(26-15-13-23(3)14-16-26)35(20-18-25-10-6-5-9-24(25)4)29(37)21-36-28-12-8-7-11-27(28)33-34-36/h5-16,22,30H,17-21H2,1-4H3,(H,32,38).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 511.67 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3195282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).