2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C17H19ClN2O4 — CID 175587723

IUPAC2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc(OCC2CC2)c2nc(CCl)n(CC3CCO3)c2c1
InChIInChI=1S/C17H19ClN2O4/c18-7-15-19-16-13(20(15)8-12-3-4-23-12)5-11(17(21)22)6-14(16)24-9-10-1-2-10/h5-6,10,12H,1-4,7-9H2,(H,21,22)
InChIKeyRSMAMKLSGGKKJZ-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.05
Rot. Bonds7

About 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175587723) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID175587723
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc(OCC2CC2)c2nc(CCl)n(CC3CCO3)c2c1
InChIInChI=1S/C17H19ClN2O4/c18-7-15-19-16-13(20(15)8-12-3-4-23-12)5-11(17(21)22)6-14(16)24-9-10-1-2-10/h5-6,10,12H,1-4,7-9H2,(H,21,22)
InChIKeyRSMAMKLSGGKKJZ-UHFFFAOYSA-N
XLogP3.05
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 171776908
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175389185
2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587706
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-4H-1,3-benzodioxin-4-yl]piperidin-1-yl]methyl]-7-ethoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175587805
7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587675
2-[[(3S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]pyrrolidin-3-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166114293
7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 170650541
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175587723) is 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1cc(OCC2CC2)c2nc(CCl)n(CC3CCO3)c2c1.
What is the InChIKey of 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is RSMAMKLSGGKKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c18-7-15-19-16-13(20(15)8-12-3-4-23-12)5-11(17(21)22)6-14(16)24-9-10-1-2-10/h5-6,10,12H,1-4,7-9H2,(H,21,22).
What are the key properties of 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 350.80 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175587723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).