methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C22H22N4O4 — CID 42648836

About methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 42648836) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• PubChem CID: 42648836
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1cccc(OC)c1
• InChI: InChI=1S/C22H22N4O4/c1-29-15-7-5-6-14(12-15)20-19-18(23-13-24-19)10-11-26(20)22(28)25-17-9-4-3-8-16(17)21(27)30-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: MHPBQVUKTLZWFT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 42648836) is methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1cccc(OC)c1.

What is the InChIKey of methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

The InChIKey is MHPBQVUKTLZWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-15-7-5-6-14(12-15)20-19-18(23-13-24-19)10-11-26(20)22(28)25-17-9-4-3-8-16(17)21(27)30-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,23,24)(H,25,28).

What are the key properties of methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 42648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).