2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid

C20H25ClN2O2 — CID 58460185

IUPAC2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
SMILESCC(C)(C)c1nc2c(n1Cc1ccc(Cl)cc1)C(CC(=O)O)CCC2
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)19-22-16-6-4-5-14(11-17(24)25)18(16)23(19)12-13-7-9-15(21)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyUWULGGMZHGYYPS-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.78
Rot. Bonds4

About 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid

2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid (PubChem CID 58460185) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
PubChem CID58460185
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
SMILESCC(C)(C)c1nc2c(n1Cc1ccc(Cl)cc1)C(CC(=O)O)CCC2
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)19-22-16-6-4-5-14(11-17(24)25)18(16)23(19)12-13-7-9-15(21)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyUWULGGMZHGYYPS-UHFFFAOYSA-N
XLogP4.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid (CID 58460185) is 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid is CC(C)(C)c1nc2c(n1Cc1ccc(Cl)cc1)C(CC(=O)O)CCC2.
What is the InChIKey of 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
The InChIKey is UWULGGMZHGYYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-20(2,3)19-22-16-6-4-5-14(11-17(24)25)18(16)23(19)12-13-7-9-15(21)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid has a molecular weight of 360.89 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid is sourced from PubChem (CID 58460185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).