2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide

C26H28N6O3 — CID 4110406

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(C)C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C26H28N6O3/c1-18(2)25(26(34)28-20-10-12-21(35-3)13-11-20)31(16-19-7-6-14-27-15-19)24(33)17-32-23-9-5-4-8-22(23)29-30-32/h4-15,18,25H,16-17H2,1-3H3,(H,28,34)
InChIKeyMLUFCUKVAVWQDA-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.53
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 4110406) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID4110406
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(C(C)C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C26H28N6O3/c1-18(2)25(26(34)28-20-10-12-21(35-3)13-11-20)31(16-19-7-6-14-27-15-19)24(33)17-32-23-9-5-4-8-22(23)29-30-32/h4-15,18,25H,16-17H2,1-3H3,(H,28,34)
InChIKeyMLUFCUKVAVWQDA-UHFFFAOYSA-N
XLogP3.53
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide with MolForge

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
CID 3587281
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
CID 43820388
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722800
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 44537519
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4534815
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 3281823
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 1494909
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43820687
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 1495674
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43820222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 4110406) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(C(C)C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is MLUFCUKVAVWQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-18(2)25(26(34)28-20-10-12-21(35-3)13-11-20)31(16-19-7-6-14-27-15-19)24(33)17-32-23-9-5-4-8-22(23)29-30-32/h4-15,18,25H,16-17H2,1-3H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 472.55 g/mol, XLogP of 3.53, 9 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]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 4110406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).