2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C21H24FN3O3 — CID 68803570

IUPAC2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC1(CC(=O)O)Nc2ccc(N(Cc3ccc(F)cc3)C(C)=O)cc2N1
InChIInChI=1S/C21H24FN3O3/c1-3-10-21(12-20(27)28)23-18-9-8-17(11-19(18)24-21)25(14(2)26)13-15-4-6-16(22)7-5-15/h4-9,11,23-24H,3,10,12-13H2,1-2H3,(H,27,28)
InChIKeyCHDZGZUGTBWCSZ-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.19
Rot. Bonds7

About 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 68803570) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID68803570
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC1(CC(=O)O)Nc2ccc(N(Cc3ccc(F)cc3)C(C)=O)cc2N1
InChIInChI=1S/C21H24FN3O3/c1-3-10-21(12-20(27)28)23-18-9-8-17(11-19(18)24-21)25(14(2)26)13-15-4-6-16(22)7-5-15/h4-9,11,23-24H,3,10,12-13H2,1-2H3,(H,27,28)
InChIKeyCHDZGZUGTBWCSZ-UHFFFAOYSA-N
XLogP4.19
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 68803570) is 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCCC1(CC(=O)O)Nc2ccc(N(Cc3ccc(F)cc3)C(C)=O)cc2N1.
What is the InChIKey of 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is CHDZGZUGTBWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-3-10-21(12-20(27)28)23-18-9-8-17(11-19(18)24-21)25(14(2)26)13-15-4-6-16(22)7-5-15/h4-9,11,23-24H,3,10,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 385.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[acetyl-[(4-fluorophenyl)methyl]amino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 68803570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).