2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide

C26H26ClN5O3 — CID 43820222

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H26ClN5O3/c1-3-23(26(34)28-20-12-14-21(35-2)15-13-20)31(16-18-8-10-19(27)11-9-18)25(33)17-32-24-7-5-4-6-22(24)29-30-32/h4-15,23H,3,16-17H2,1-2H3,(H,28,34)
InChIKeyTYIIMVKGGGXURS-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.54
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide (PubChem CID 43820222) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
PubChem CID43820222
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H26ClN5O3/c1-3-23(26(34)28-20-12-14-21(35-2)15-13-20)31(16-18-8-10-19(27)11-9-18)25(33)17-32-24-7-5-4-6-22(24)29-30-32/h4-15,23H,3,16-17H2,1-2H3,(H,28,34)
InChIKeyTYIIMVKGGGXURS-UHFFFAOYSA-N
XLogP4.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4116358
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43820232
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-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 3397286
(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-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 43820472
2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide
CID 43820359
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide
CID 4128731
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 5221079
1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 5081546
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43820687

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide (CID 43820222) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide is CCC(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide?
The InChIKey is TYIIMVKGGGXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-3-23(26(34)28-20-12-14-21(35-2)15-13-20)31(16-18-8-10-19(27)11-9-18)25(33)17-32-24-7-5-4-6-22(24)29-30-32/h4-15,23H,3,16-17H2,1-2H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide has a molecular weight of 491.98 g/mol, XLogP of 4.54, 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]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 43820222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).