2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

C28H34N6O2 — CID 3198755

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)CC)c2cccn2C)cc1
InChIInChI=1S/C28H34N6O2/c1-6-20-14-16-21(17-15-20)34(25(35)19-33-23-12-9-8-11-22(23)30-31-33)26(24-13-10-18-32(24)5)27(36)29-28(3,4)7-2/h8-18,26H,6-7,19H2,1-5H3,(H,29,36)
InChIKeyOJMZNTWTMBONLH-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.41
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 3198755) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID3198755
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)CC)c2cccn2C)cc1
InChIInChI=1S/C28H34N6O2/c1-6-20-14-16-21(17-15-20)34(25(35)19-33-23-12-9-8-11-22(23)30-31-33)26(24-13-10-18-32(24)5)27(36)29-28(3,4)7-2/h8-18,26H,6-7,19H2,1-5H3,(H,29,36)
InChIKeyOJMZNTWTMBONLH-UHFFFAOYSA-N
XLogP4.41
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 3198734
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 40784911
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 3198758
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide
CID 73352633
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195986
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98103303
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195960
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 98101325
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1H-inden-5-yl)amino]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 3196333
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198120
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195945
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 3198755) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)CC)c2cccn2C)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is OJMZNTWTMBONLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-6-20-14-16-21(17-15-20)34(25(35)19-33-23-12-9-8-11-22(23)30-31-33)26(24-13-10-18-32(24)5)27(36)29-28(3,4)7-2/h8-18,26H,6-7,19H2,1-5H3,(H,29,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 486.62 g/mol, XLogP of 4.41, 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]-4-ethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 3198755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).