2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide

C22H28N6O3 — CID 4231503

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccncc1
InChIInChI=1S/C22H28N6O3/c1-3-4-14-27(20(29)16-28-19-8-6-5-7-18(19)25-26-28)21(17-9-11-23-12-10-17)22(30)24-13-15-31-2/h5-12,21H,3-4,13-16H2,1-2H3,(H,24,30)
InChIKeyCDXKNSYUZDCRMM-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.96
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide (PubChem CID 4231503) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
PubChem CID4231503
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
SMILESCCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccncc1
InChIInChI=1S/C22H28N6O3/c1-3-4-14-27(20(29)16-28-19-8-6-5-7-18(19)25-26-28)21(17-9-11-23-12-10-17)22(30)24-13-15-31-2/h5-12,21H,3-4,13-16H2,1-2H3,(H,24,30)
InChIKeyCDXKNSYUZDCRMM-UHFFFAOYSA-N
XLogP1.96
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212175
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
CID 3212135
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212153
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 3206294
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
CID 3197982
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide (CID 4231503) is 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide is CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccncc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
The InChIKey is CDXKNSYUZDCRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-3-4-14-27(20(29)16-28-19-8-6-5-7-18(19)25-26-28)21(17-9-11-23-12-10-17)22(30)24-13-15-31-2/h5-12,21H,3-4,13-16H2,1-2H3,(H,24,30).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide has a molecular weight of 424.51 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 4231503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).