2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide

C28H31N5O2 — CID 3195417

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
SMILESCc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C28H31N5O2/c1-20(2)16-17-29-28(35)27(22-11-5-4-6-12-22)33(23-13-9-10-21(3)18-23)26(34)19-32-25-15-8-7-14-24(25)30-31-32/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,29,35)
InChIKeyKOWQEANINWWSKA-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.68
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 3195417) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
PubChem CID3195417
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
SMILESCc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C28H31N5O2/c1-20(2)16-17-29-28(35)27(22-11-5-4-6-12-22)33(23-13-9-10-21(3)18-23)26(34)19-32-25-15-8-7-14-24(25)30-31-32/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,29,35)
InChIKeyKOWQEANINWWSKA-UHFFFAOYSA-N
XLogP4.68
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456296
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456337
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455532
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195296
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456061
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455586
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195348
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455466
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
CID 3198558

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide (CID 3195417) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide is Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccccc2)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide?
The InChIKey is KOWQEANINWWSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20(2)16-17-29-28(35)27(22-11-5-4-6-12-22)33(23-13-9-10-21(3)18-23)26(34)19-32-25-15-8-7-14-24(25)30-31-32/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 469.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 3195417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).