2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

C17H24ClN5O2 — CID 86810332

IUPAC2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)NCCCCl)n2C
InChIInChI=1S/C17H24ClN5O2/c1-21(2)16(24)12-6-7-14-13(10-12)20-15(23(14)4)11-22(3)17(25)19-9-5-8-18/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,25)
InChIKeyQJJMLRFTZNMVGE-UHFFFAOYSA-N
MW365.87 g/mol
LogP2.05
Rot. Bonds6

About 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (PubChem CID 86810332) has the molecular formula C17H24ClN5O2 and a molecular weight of 365.87 g/mol. Its IUPAC name is 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
PubChem CID86810332
Molecular FormulaC17H24ClN5O2
Molecular Weight365.87 g/mol
Exact Mass365.16
IUPAC Name2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)NCCCCl)n2C
InChIInChI=1S/C17H24ClN5O2/c1-21(2)16(24)12-6-7-14-13(10-12)20-15(23(14)4)11-22(3)17(25)19-9-5-8-18/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,25)
InChIKeyQJJMLRFTZNMVGE-UHFFFAOYSA-N
XLogP2.05
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (CID 86810332) is 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is CN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)NCCCCl)n2C.
What is the InChIKey of 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The InChIKey is QJJMLRFTZNMVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O2/c1-21(2)16(24)12-6-7-14-13(10-12)20-15(23(14)4)11-22(3)17(25)19-9-5-8-18/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,25).
What are the key properties of 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide has a molecular weight of 365.87 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 86810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).