5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

C25H41N3O2 — CID 90655307

IUPAC5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
SMILESNCCCC1(C(=O)O)CCc2c(ncn2CCC2CCC(C3CCCCC3)CC2)C1
InChIInChI=1S/C25H41N3O2/c26-15-4-13-25(24(29)30)14-11-23-22(17-25)27-18-28(23)16-12-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h18-21H,1-17,26H2,(H,29,30)
InChIKeyKUVAYHVUNQWSPM-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.96
Rot. Bonds8

About 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid (PubChem CID 90655307) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
PubChem CID90655307
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
SMILESNCCCC1(C(=O)O)CCc2c(ncn2CCC2CCC(C3CCCCC3)CC2)C1
InChIInChI=1S/C25H41N3O2/c26-15-4-13-25(24(29)30)14-11-23-22(17-25)27-18-28(23)16-12-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h18-21H,1-17,26H2,(H,29,30)
InChIKeyKUVAYHVUNQWSPM-UHFFFAOYSA-N
XLogP4.96
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

(5r)-5-(3-Aminopropyl)-1-Propyl-4,5,6,7-Tetrahydro-1h-Benzimidazole-5-Carboxylic Acid
CID 76871913
4,5,6,7-Tetrahydro-1H-benzo(d)imidazole-5-carboxylic acid hydrochloride
CID 53231038
(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride
CID 90655303
(5R)-5-(3-aminopropyl)-1-cyclohexyl-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
CID 90655305
4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid
CID 11030183
3-[(5R)-5-carboxy-1-propyl-6,7-dihydro-4H-benzimidazol-5-yl]propylazanium
CID 117072105
1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylic acid
CID 10487604
1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylic acid hydrochloride
CID 70055850
(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
CID 90655304
4-[2-(4,5,6,7-Tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166301739
1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
CID 10773707
1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
CID 14856791

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
The IUPAC name of 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid (CID 90655307) is 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid is NCCCC1(C(=O)O)CCc2c(ncn2CCC2CCC(C3CCCCC3)CC2)C1.
What is the InChIKey of 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
The InChIKey is KUVAYHVUNQWSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c26-15-4-13-25(24(29)30)14-11-23-22(17-25)27-18-28(23)16-12-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h18-21H,1-17,26H2,(H,29,30).
What are the key properties of 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid has a molecular weight of 415.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90655307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).