2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide

C15H20ClN3O2 — CID 106346422

IUPAC2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide
SMILESCOc1cccc2c1nc(CCCl)n2C(C(N)=O)C(C)C
InChIInChI=1S/C15H20ClN3O2/c1-9(2)14(15(17)20)19-10-5-4-6-11(21-3)13(10)18-12(19)7-8-16/h4-6,9,14H,7-8H2,1-3H3,(H2,17,20)
InChIKeyVKHHAZUXSPHTGI-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide

2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide (PubChem CID 106346422) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide
PubChem CID106346422
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide
SMILESCOc1cccc2c1nc(CCCl)n2C(C(N)=O)C(C)C
InChIInChI=1S/C15H20ClN3O2/c1-9(2)14(15(17)20)19-10-5-4-6-11(21-3)13(10)18-12(19)7-8-16/h4-6,9,14H,7-8H2,1-3H3,(H2,17,20)
InChIKeyVKHHAZUXSPHTGI-UHFFFAOYSA-N
XLogP2.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
CID 113393109
2-[2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240573
2-(2-amino-4-ethoxybenzimidazol-1-yl)-3-methylbutanamide
CID 106346313
3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide
CID 114041868
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
2-(chloromethyl)-4-methoxy-1-(1-methoxybutan-2-yl)benzimidazole
CID 113393137
(4-methoxy-1-propan-2-ylbenzimidazol-2-yl)hydrazine
CID 115059572
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484384
2-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 43667658
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide (CID 106346422) is 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide is COc1cccc2c1nc(CCCl)n2C(C(N)=O)C(C)C.
What is the InChIKey of 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide?
The InChIKey is VKHHAZUXSPHTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-9(2)14(15(17)20)19-10-5-4-6-11(21-3)13(10)18-12(19)7-8-16/h4-6,9,14H,7-8H2,1-3H3,(H2,17,20).
What are the key properties of 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide?
2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide has a molecular weight of 309.80 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106346422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).