3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide

C27H35N7O2 — CID 165077661

IUPAC3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide
SMILESCc1ccc2nnn(CCC(=O)CCCCCCCNC(=O)CCn3nnc4ccc(C)cc43)c2c1
InChIInChI=1S/C27H35N7O2/c1-20-9-11-23-25(18-20)33(31-29-23)16-13-22(35)8-6-4-3-5-7-15-28-27(36)14-17-34-26-19-21(2)10-12-24(26)30-32-34/h9-12,18-19H,3-8,13-17H2,1-2H3,(H,28,36)
InChIKeyUOXGGZFLOJZYAS-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.30
Rot. Bonds14

About 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide

3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide (PubChem CID 165077661) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide.

Molecular Properties

Compound Name3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide
PubChem CID165077661
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide
SMILESCc1ccc2nnn(CCC(=O)CCCCCCCNC(=O)CCn3nnc4ccc(C)cc43)c2c1
InChIInChI=1S/C27H35N7O2/c1-20-9-11-23-25(18-20)33(31-29-23)16-13-22(35)8-6-4-3-5-7-15-28-27(36)14-17-34-26-19-21(2)10-12-24(26)30-32-34/h9-12,18-19H,3-8,13-17H2,1-2H3,(H,28,36)
InChIKeyUOXGGZFLOJZYAS-UHFFFAOYSA-N
XLogP4.30
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141
sodium 4-(6-methylbenzotriazol-1-yl)butanoate
CID 165382452
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289
3-(4-methylpiperazin-1-yl)-N-[10-(4-methylpiperazin-1-yl)-8-oxodecyl]propanamide
CID 165060852
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-[2-(benzotriazol-1-yl)ethyl]-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 50968267
N-[2-(benzotriazol-1-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 154848638
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-(4-methylpiperidin-1-yl)-N-[10-(4-methylpiperidin-1-yl)-8-oxodecyl]propanamide
CID 165007896
N-(8-oxotridecyl)hexanamide
CID 148531467
N-[3-(benzimidazol-1-yl)propyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51221928
N-hexyl-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551972

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide?
The IUPAC name of 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide (CID 165077661) is 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide.
What is the SMILES notation for 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide?
The canonical SMILES for 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide is Cc1ccc2nnn(CCC(=O)CCCCCCCNC(=O)CCn3nnc4ccc(C)cc43)c2c1.
What is the InChIKey of 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide?
The InChIKey is UOXGGZFLOJZYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-20-9-11-23-25(18-20)33(31-29-23)16-13-22(35)8-6-4-3-5-7-15-28-27(36)14-17-34-26-19-21(2)10-12-24(26)30-32-34/h9-12,18-19H,3-8,13-17H2,1-2H3,(H,28,36).
What are the key properties of 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide?
3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide has a molecular weight of 489.62 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide is sourced from PubChem (CID 165077661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).