2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide

C12H14ClN3O2 — CID 113393109

IUPAC2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
SMILESCOc1cccc2c1nc(CCl)n2C(C)C(N)=O
InChIInChI=1S/C12H14ClN3O2/c1-7(12(14)17)16-8-4-3-5-9(18-2)11(8)15-10(16)6-13/h3-5,7H,6H2,1-2H3,(H2,14,17)
InChIKeyIFAZXEVAAUUZQE-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.83
Rot. Bonds4

About 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide

2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide (PubChem CID 113393109) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
PubChem CID113393109
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
SMILESCOc1cccc2c1nc(CCl)n2C(C)C(N)=O
InChIInChI=1S/C12H14ClN3O2/c1-7(12(14)17)16-8-4-3-5-9(18-2)11(8)15-10(16)6-13/h3-5,7H,6H2,1-2H3,(H2,14,17)
InChIKeyIFAZXEVAAUUZQE-UHFFFAOYSA-N
XLogP1.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.83
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-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide
CID 106346422
2-(chloromethyl)-4-methoxy-1-(1-methoxybutan-2-yl)benzimidazole
CID 113393137
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484384
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
CID 104719511
2-[2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240573
(4-methoxy-1-propan-2-ylbenzimidazol-2-yl)hydrazine
CID 115059572
(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
2-(2-amino-4-ethoxybenzimidazol-1-yl)-3-methylbutanamide
CID 106346313
3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide
CID 114041868
2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
1-(1-cyclopropylpropan-2-yl)-4-methoxybenzimidazol-2-amine
CID 113393056

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide?
The IUPAC name of 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide (CID 113393109) is 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide.
What is the SMILES notation for 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide?
The canonical SMILES for 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide is COc1cccc2c1nc(CCl)n2C(C)C(N)=O.
What is the InChIKey of 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide?
The InChIKey is IFAZXEVAAUUZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-7(12(14)17)16-8-4-3-5-9(18-2)11(8)15-10(16)6-13/h3-5,7H,6H2,1-2H3,(H2,14,17).
What are the key properties of 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide?
2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide has a molecular weight of 267.72 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide is sourced from PubChem (CID 113393109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).