4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid

C23H24N4O3 — CID 54081038

IUPAC4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESCN(CC1CCCn2cc(-c3ccc(C(=O)O)cc3)nc21)C(=O)c1ccc(N)cc1
InChIInChI=1S/C23H24N4O3/c1-26(22(28)16-8-10-19(24)11-9-16)13-18-3-2-12-27-14-20(25-21(18)27)15-4-6-17(7-5-15)23(29)30/h4-11,14,18H,2-3,12-13,24H2,1H3,(H,29,30)
InChIKeyMNDAYNBDDUPAQB-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.48
Rot. Bonds5

About 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid

4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid (PubChem CID 54081038) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid
PubChem CID54081038
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESCN(CC1CCCn2cc(-c3ccc(C(=O)O)cc3)nc21)C(=O)c1ccc(N)cc1
InChIInChI=1S/C23H24N4O3/c1-26(22(28)16-8-10-19(24)11-9-16)13-18-3-2-12-27-14-20(25-21(18)27)15-4-6-17(7-5-15)23(29)30/h4-11,14,18H,2-3,12-13,24H2,1H3,(H,29,30)
InChIKeyMNDAYNBDDUPAQB-UHFFFAOYSA-N
XLogP3.48
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid (CID 54081038) is 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid is CN(CC1CCCn2cc(-c3ccc(C(=O)O)cc3)nc21)C(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
The InChIKey is MNDAYNBDDUPAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-26(22(28)16-8-10-19(24)11-9-16)13-18-3-2-12-27-14-20(25-21(18)27)15-4-6-17(7-5-15)23(29)30/h4-11,14,18H,2-3,12-13,24H2,1H3,(H,29,30).
What are the key properties of 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[(4-aminobenzoyl)-methylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 54081038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).