3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid

C20H22Cl2N4O2 — CID 68766365

IUPAC3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid
SMILESCCN(CC)c1cccc2nc(Nc3ccc(Cl)cc3Cl)n(CCC(=O)O)c12
InChIInChI=1S/C20H22Cl2N4O2/c1-3-25(4-2)17-7-5-6-16-19(17)26(11-10-18(27)28)20(24-16)23-15-9-8-13(21)12-14(15)22/h5-9,12H,3-4,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyBNEWMHAQKFZIFC-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.41
Rot. Bonds8

About 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid

3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid (PubChem CID 68766365) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid
PubChem CID68766365
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid
SMILESCCN(CC)c1cccc2nc(Nc3ccc(Cl)cc3Cl)n(CCC(=O)O)c12
InChIInChI=1S/C20H22Cl2N4O2/c1-3-25(4-2)17-7-5-6-16-19(17)26(11-10-18(27)28)20(24-16)23-15-9-8-13(21)12-14(15)22/h5-9,12H,3-4,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyBNEWMHAQKFZIFC-UHFFFAOYSA-N
XLogP5.41
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid (CID 68766365) is 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid is CCN(CC)c1cccc2nc(Nc3ccc(Cl)cc3Cl)n(CCC(=O)O)c12.
What is the InChIKey of 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid?
The InChIKey is BNEWMHAQKFZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c1-3-25(4-2)17-7-5-6-16-19(17)26(11-10-18(27)28)20(24-16)23-15-9-8-13(21)12-14(15)22/h5-9,12H,3-4,10-11H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid?
3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid has a molecular weight of 421.33 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichloroanilino)-7-(diethylamino)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 68766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).