2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

C23H28N6O2 — CID 3198494

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
SMILESCC(C)CCNC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)C1CC1
InChIInChI=1S/C23H28N6O2/c1-16(2)11-13-25-23(31)22(17-6-5-12-24-14-17)29(18-9-10-18)21(30)15-28-20-8-4-3-7-19(20)26-27-28/h3-8,12,14,16,18,22H,9-11,13,15H2,1-2H3,(H,25,31)
InChIKeyNWPDIOXHLURIHP-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.72
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (PubChem CID 3198494) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
PubChem CID3198494
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
SMILESCC(C)CCNC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)C1CC1
InChIInChI=1S/C23H28N6O2/c1-16(2)11-13-25-23(31)22(17-6-5-12-24-14-17)29(18-9-10-18)21(30)15-28-20-8-4-3-7-19(20)26-27-28/h3-8,12,14,16,18,22H,9-11,13,15H2,1-2H3,(H,25,31)
InChIKeyNWPDIOXHLURIHP-UHFFFAOYSA-N
XLogP2.72
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198503
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198531
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198532
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198529
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463432
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 1465793
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191663
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopentylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312169
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312145
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate
CID 3198563

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (CID 3198494) is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is CC(C)CCNC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)C1CC1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The InChIKey is NWPDIOXHLURIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16(2)11-13-25-23(31)22(17-6-5-12-24-14-17)29(18-9-10-18)21(30)15-28-20-8-4-3-7-19(20)26-27-28/h3-8,12,14,16,18,22H,9-11,13,15H2,1-2H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide has a molecular weight of 420.52 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3198494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).