N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide

C27H34N6O2 — CID 91822380

IUPACN-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
SMILESCC(C)C(NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C27H34N6O2/c1-18(2)25(26-28-22-14-9-10-15-23(22)33(26)19(3)4)29-24(34)16-6-5-11-17-32-27(35)20-12-7-8-13-21(20)30-31-32/h7-10,12-15,18-19,25H,5-6,11,16-17H2,1-4H3,(H,29,34)
InChIKeyYPYXNUCPJQMBAZ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.80
Rot. Bonds10

About N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide

N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide (PubChem CID 91822380) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
PubChem CID91822380
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
SMILESCC(C)C(NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C27H34N6O2/c1-18(2)25(26-28-22-14-9-10-15-23(22)33(26)19(3)4)29-24(34)16-6-5-11-17-32-27(35)20-12-7-8-13-21(20)30-31-32/h7-10,12-15,18-19,25H,5-6,11,16-17H2,1-4H3,(H,29,34)
InChIKeyYPYXNUCPJQMBAZ-UHFFFAOYSA-N
XLogP4.80
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.80
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

N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91822481
N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91640901
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91638736
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
N-[(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
CID 751172
N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
CID 4592510
2-(2-methoxyphenyl)-N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]acetamide
CID 91821901
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 91822050

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The IUPAC name of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide (CID 91822380) is N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide.
What is the SMILES notation for N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The canonical SMILES for N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide is CC(C)C(NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C.
What is the InChIKey of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The InChIKey is YPYXNUCPJQMBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-18(2)25(26-28-22-14-9-10-15-23(22)33(26)19(3)4)29-24(34)16-6-5-11-17-32-27(35)20-12-7-8-13-21(20)30-31-32/h7-10,12-15,18-19,25H,5-6,11,16-17H2,1-4H3,(H,29,34).
What are the key properties of N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide has a molecular weight of 474.61 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide is sourced from PubChem (CID 91822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).