3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid

C16H23N3O2 — CID 82769309

IUPAC3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1CCCN(C)C
InChIInChI=1S/C16H23N3O2/c1-11(2)15-17-13-7-6-12(16(20)21)10-14(13)19(15)9-5-8-18(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
InChIKeyXUAWQLGABWOWQW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds6

About 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid

3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 82769309) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID82769309
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1CCCN(C)C
InChIInChI=1S/C16H23N3O2/c1-11(2)15-17-13-7-6-12(16(20)21)10-14(13)19(15)9-5-8-18(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
InChIKeyXUAWQLGABWOWQW-UHFFFAOYSA-N
XLogP2.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(dimethylamino)propyl]-2-methylbenzimidazole-5-carboxylic acid
CID 82790905
3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769807
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790563
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propan-2-ylbenzimidazole-5-carboxamide
CID 58771123
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
3-(3-methylpentan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106330527

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 82769309) is 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2ccc(C(=O)O)cc2n1CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is XUAWQLGABWOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)15-17-13-7-6-12(16(20)21)10-14(13)19(15)9-5-8-18(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21).
What are the key properties of 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid?
3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).