3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid

C16H20N2O3 — CID 82774632

IUPAC3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2ccc(C(=O)O)cc2n1CC1CCOC1
InChIInChI=1S/C16H20N2O3/c1-2-3-15-17-13-5-4-12(16(19)20)8-14(13)18(15)9-11-6-7-21-10-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyDTJQHZNVTPJGHK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.72
Rot. Bonds5

About 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid

3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid (PubChem CID 82774632) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
PubChem CID82774632
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2ccc(C(=O)O)cc2n1CC1CCOC1
InChIInChI=1S/C16H20N2O3/c1-2-3-15-17-13-5-4-12(16(19)20)8-14(13)18(15)9-11-6-7-21-10-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyDTJQHZNVTPJGHK-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
3-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 82770724
6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole
CID 113316358
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 82790362
2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 80584048
2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82774746
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 82790330
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid (CID 82774632) is 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid is CCCc1nc2ccc(C(=O)O)cc2n1CC1CCOC1.
What is the InChIKey of 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid?
The InChIKey is DTJQHZNVTPJGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-3-15-17-13-5-4-12(16(19)20)8-14(13)18(15)9-11-6-7-21-10-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid?
3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82774632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).