4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid

C18H22N4O3 — CID 19965258

IUPAC4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESNCCC(=O)NCC1CCCn2cc(-c3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C18H22N4O3/c19-8-7-16(23)20-10-14-2-1-9-22-11-15(21-17(14)22)12-3-5-13(6-4-12)18(24)25/h3-6,11,14H,1-2,7-10,19H2,(H,20,23)(H,24,25)
InChIKeySAJPDBMIHYCLOR-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.59
Rot. Bonds6

About 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid

4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid (PubChem CID 19965258) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid
PubChem CID19965258
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid
SMILESNCCC(=O)NCC1CCCn2cc(-c3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C18H22N4O3/c19-8-7-16(23)20-10-14-2-1-9-22-11-15(21-17(14)22)12-3-5-13(6-4-12)18(24)25/h3-6,11,14H,1-2,7-10,19H2,(H,20,23)(H,24,25)
InChIKeySAJPDBMIHYCLOR-UHFFFAOYSA-N
XLogP1.59
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid (CID 19965258) is 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid is NCCC(=O)NCC1CCCn2cc(-c3ccc(C(=O)O)cc3)nc21.
What is the InChIKey of 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
The InChIKey is SAJPDBMIHYCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-8-7-16(23)20-10-14-2-1-9-22-11-15(21-17(14)22)12-3-5-13(6-4-12)18(24)25/h3-6,11,14H,1-2,7-10,19H2,(H,20,23)(H,24,25).
What are the key properties of 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid?
4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3-aminopropanoylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 19965258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).