5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C26H25N3O3 — CID 91440238

IUPAC5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)N)cc4)c(C4CC4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C26H25N3O3/c1-14-3-10-19(11-20(14)25(30)31)32-26-28-23-12-21(17-6-4-16(5-7-17)15(2)27)22(18-8-9-18)13-24(23)29-26/h3-7,10-13,15,18H,8-9,27H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHLEMCMJJYUCDKW-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.93
Rot. Bonds6

About 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 91440238) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID91440238
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)N)cc4)c(C4CC4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C26H25N3O3/c1-14-3-10-19(11-20(14)25(30)31)32-26-28-23-12-21(17-6-4-16(5-7-17)15(2)27)22(18-8-9-18)13-24(23)29-26/h3-7,10-13,15,18H,8-9,27H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHLEMCMJJYUCDKW-UHFFFAOYSA-N
XLogP5.93
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 91440238) is 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(C(C)N)cc4)c(C4CC4)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is HLEMCMJJYUCDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-14-3-10-19(11-20(14)25(30)31)32-26-28-23-12-21(17-6-4-16(5-7-17)15(2)27)22(18-8-9-18)13-24(23)29-26/h3-7,10-13,15,18H,8-9,27H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 91440238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).