N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride

C13H16ClN3O — CID 115195194

IUPACN-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride
SMILESCn1cnc2cc(C(C)(C)CNC(=O)Cl)ccc21
InChIInChI=1S/C13H16ClN3O/c1-13(2,7-15-12(14)18)9-4-5-11-10(6-9)16-8-17(11)3/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyFBGMVGTYADMIKS-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.80
Rot. Bonds3

About N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride

N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride (PubChem CID 115195194) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride
PubChem CID115195194
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride
SMILESCn1cnc2cc(C(C)(C)CNC(=O)Cl)ccc21
InChIInChI=1S/C13H16ClN3O/c1-13(2,7-15-12(14)18)9-4-5-11-10(6-9)16-8-17(11)3/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyFBGMVGTYADMIKS-UHFFFAOYSA-N
XLogP2.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol
CID 115224519
2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]acetonitrile
CID 115131551
3-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]propanenitrile
CID 115231375
2-hydroxy-2-methyl-1-(1-methylbenzimidazol-5-yl)propan-1-one
CID 116920419
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)amino]propan-1-ol
CID 115135155
1-(1-methylbenzimidazol-5-yl)ethanone
CID 39103959
N-(1-methylbenzimidazol-5-yl)-4-(trifluoromethyl)benzamide
CID 110728545
3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115162649
4-amino-4-methyl-1-(1-methylbenzimidazol-5-yl)pentan-1-one
CID 116916623
(1-methylbenzimidazol-5-yl) N-ethylcarbamate
CID 90538309
N-[(1-methylbenzimidazol-5-yl)methyl]-2-sulfanylacetamide
CID 115167209
ethyl 2-methyl-2-[(1-methylbenzimidazol-5-yl)amino]propanoate
CID 115128693

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride?
The IUPAC name of N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride (CID 115195194) is N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride.
What is the SMILES notation for N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride?
The canonical SMILES for N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride is Cn1cnc2cc(C(C)(C)CNC(=O)Cl)ccc21.
What is the InChIKey of N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride?
The InChIKey is FBGMVGTYADMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-13(2,7-15-12(14)18)9-4-5-11-10(6-9)16-8-17(11)3/h4-6,8H,7H2,1-3H3,(H,15,18).
What are the key properties of N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride?
N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride has a molecular weight of 265.74 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride is sourced from PubChem (CID 115195194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).