ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate

C19H26N2O4 — CID 75493624

IUPACethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC1(O)CCCCC1)c(=O)n2CC
InChIInChI=1S/C19H26N2O4/c1-3-20-15-9-8-14(17(22)25-4-2)12-16(15)21(18(20)23)13-19(24)10-6-5-7-11-19/h8-9,12,24H,3-7,10-11,13H2,1-2H3
InChIKeyCOHJAPHHLYLDIB-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.69
Rot. Bonds5

About ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate

ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate (PubChem CID 75493624) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate
PubChem CID75493624
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC1(O)CCCCC1)c(=O)n2CC
InChIInChI=1S/C19H26N2O4/c1-3-20-15-9-8-14(17(22)25-4-2)12-16(15)21(18(20)23)13-19(24)10-6-5-7-11-19/h8-9,12,24H,3-7,10-11,13H2,1-2H3
InChIKeyCOHJAPHHLYLDIB-UHFFFAOYSA-N
XLogP2.69
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 39907981
diethyl 1-ethyl-2-oxoquinoline-4,6-dicarboxylate
CID 11359009
6-ethoxycarbonyl-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 139626680
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
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CID 67235939
ethyl 1-ethyl-2-[1-(4-fluorophenyl)cyclopentyl]benzimidazole-5-carboxylate
CID 4848495
1-[(2,5-dimethylpyrrol-1-yl)methyl]cycloheptan-1-ol
CID 104550045
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669
2-(5-ethoxycarbonylindazol-1-yl)acetic acid
CID 18388152
ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400595

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate (CID 75493624) is ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC1(O)CCCCC1)c(=O)n2CC.
What is the InChIKey of ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate?
The InChIKey is COHJAPHHLYLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-20-15-9-8-14(17(22)25-4-2)12-16(15)21(18(20)23)13-19(24)10-6-5-7-11-19/h8-9,12,24H,3-7,10-11,13H2,1-2H3.
What are the key properties of ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate?
ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 75493624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).