3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

C25H25N3O5 — CID 17058738

IUPAC3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(OCc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H25N3O5/c1-27-21-10-6-17(12-22(21)28(2)25(27)31)15-33-19-8-4-16(5-9-19)14-26-20-13-18(24(29)30)7-11-23(20)32-3/h4-13,26H,14-15H2,1-3H3,(H,29,30)
InChIKeyVHFLYDGAWBGMLA-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.77
Rot. Bonds8

About 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058738) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17058738
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(OCc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H25N3O5/c1-27-21-10-6-17(12-22(21)28(2)25(27)31)15-33-19-8-4-16(5-9-19)14-26-20-13-18(24(29)30)7-11-23(20)32-3/h4-13,26H,14-15H2,1-3H3,(H,29,30)
InChIKeyVHFLYDGAWBGMLA-UHFFFAOYSA-N
XLogP3.77
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
5-[[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 17208262
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715
5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 17214319
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid
CID 66416172
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (CID 17058738) is 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc(OCc2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is VHFLYDGAWBGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-27-21-10-6-17(12-22(21)28(2)25(27)31)15-33-19-8-4-16(5-9-19)14-26-20-13-18(24(29)30)7-11-23(20)32-3/h4-13,26H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 447.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).