1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid

C28H39N3O2 — CID 144901844

IUPAC1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CCCCC1.Cc1cc2[nH]c(Nc3ccc(C(C)C)cc3)nc2cc1CCC(=O)O
InChIInChI=1S/C20H23N3O2.C8H16/c1-12(2)14-4-7-16(8-5-14)21-20-22-17-10-13(3)15(6-9-19(24)25)11-18(17)23-20;1-8(2)6-4-3-5-7-8/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25)(H2,21,22,23);3-7H2,1-2H3
InChIKeyCNZYYCYAFFKZST-UHFFFAOYSA-N
MW449.64 g/mol
LogP7.73
Rot. Bonds6

About 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid

1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid (PubChem CID 144901844) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
PubChem CID144901844
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CCCCC1.Cc1cc2[nH]c(Nc3ccc(C(C)C)cc3)nc2cc1CCC(=O)O
InChIInChI=1S/C20H23N3O2.C8H16/c1-12(2)14-4-7-16(8-5-14)21-20-22-17-10-13(3)15(6-9-19(24)25)11-18(17)23-20;1-8(2)6-4-3-5-7-8/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25)(H2,21,22,23);3-7H2,1-2H3
InChIKeyCNZYYCYAFFKZST-UHFFFAOYSA-N
XLogP7.73
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid?
The IUPAC name of 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid (CID 144901844) is 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid is CC1(C)CCCCC1.Cc1cc2[nH]c(Nc3ccc(C(C)C)cc3)nc2cc1CCC(=O)O.
What is the InChIKey of 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid?
The InChIKey is CNZYYCYAFFKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C8H16/c1-12(2)14-4-7-16(8-5-14)21-20-22-17-10-13(3)15(6-9-19(24)25)11-18(17)23-20;1-8(2)6-4-3-5-7-8/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25)(H2,21,22,23);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid?
1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid has a molecular weight of 449.64 g/mol, XLogP of 7.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 144901844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).