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

C30H35N5O3 — CID 25455503

IUPAC(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35N5O3/c1-5-38-25-16-14-24(15-17-25)35(28(36)20-34-27-9-7-6-8-26(27)32-33-34)29(23-12-10-22(4)11-13-23)30(37)31-19-18-21(2)3/h6-17,21,29H,5,18-20H2,1-4H3,(H,31,37)/t29-/m1/s1
InChIKeyCXKLMGJQDHGCNC-GDLZYMKVSA-N
MW513.64 g/mol
LogP5.08
Rot. Bonds11

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 25455503) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
PubChem CID25455503
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35N5O3/c1-5-38-25-16-14-24(15-17-25)35(28(36)20-34-27-9-7-6-8-26(27)32-33-34)29(23-12-10-22(4)11-13-23)30(37)31-19-18-21(2)3/h6-17,21,29H,5,18-20H2,1-4H3,(H,31,37)/t29-/m1/s1
InChIKeyCXKLMGJQDHGCNC-GDLZYMKVSA-N
XLogP5.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide
CID 3198646
(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]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
(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
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198476
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195314
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195315
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 25455503) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The InChIKey is CXKLMGJQDHGCNC-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-5-38-25-16-14-24(15-17-25)35(28(36)20-34-27-9-7-6-8-26(27)32-33-34)29(23-12-10-22(4)11-13-23)30(37)31-19-18-21(2)3/h6-17,21,29H,5,18-20H2,1-4H3,(H,31,37)/t29-/m1/s1.
What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 513.64 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 25455503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).