ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate

C16H23ClN2O3 — CID 162737392

IUPACethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)N(CC1CCO1)C(CCl)N2
InChIInChI=1S/C14H17ClN2O3.C2H6/c1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10;1-2/h2-3,6,10,13,16H,4-5,7-8H2,1H3;1-2H3
InChIKeyKZHATRFJWCFMQQ-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.09
Rot. Bonds4

About ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate

ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate (PubChem CID 162737392) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate
PubChem CID162737392
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nameethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)N(CC1CCO1)C(CCl)N2
InChIInChI=1S/C14H17ClN2O3.C2H6/c1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10;1-2/h2-3,6,10,13,16H,4-5,7-8H2,1H3;1-2H3
InChIKeyKZHATRFJWCFMQQ-UHFFFAOYSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.09
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 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856886
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
methyl 4-ethyl-2-methyl-2,3-dihydro-1H-quinoxaline-6-carboxylate
CID 115096188
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703
methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
CID 11312358
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
CID 175246837

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
The IUPAC name of ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate (CID 162737392) is ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate.
What is the SMILES notation for ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
The canonical SMILES for ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate is CC.COC(=O)c1ccc2c(c1)N(CC1CCO1)C(CCl)N2.
What is the InChIKey of ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
The InChIKey is KZHATRFJWCFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3.C2H6/c1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10;1-2/h2-3,6,10,13,16H,4-5,7-8H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 162737392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).