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

C22H22N4O4 — CID 42648805

IUPACmethyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc(OC)cc1
InChIInChI=1S/C22H22N4O4/c1-29-15-9-7-14(8-10-15)20-19-18(23-13-24-19)11-12-26(20)22(28)25-17-6-4-3-5-16(17)21(27)30-2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyVSQDMFDPOYFLNZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.38
Rot. Bonds4

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

methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 42648805) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID42648805
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc(OC)cc1
InChIInChI=1S/C22H22N4O4/c1-29-15-9-7-14(8-10-15)20-19-18(23-13-24-19)11-12-26(20)22(28)25-17-6-4-3-5-16(17)21(27)30-2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyVSQDMFDPOYFLNZ-UHFFFAOYSA-N
XLogP3.38
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648836
methyl 2-[[(4R)-4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29147826
methyl 2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648854
methyl 2-[[(4R)-4-(3-chloro-4-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 51972494
methyl 2-[[(4R)-4-(2,4-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29129869
methyl 2-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42651432
methyl 2-[[(4S)-4-(2,3-dichlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29132347
2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51971957
methyl 2-[[(4S)-4-(2,4-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29140414
methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate
CID 51973340
4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51974744
methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 50759073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 42648805) is methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2[nH]cnc2C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is VSQDMFDPOYFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-15-9-7-14(8-10-15)20-19-18(23-13-24-19)11-12-26(20)22(28)25-17-6-4-3-5-16(17)21(27)30-2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 2-[[4-(4-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-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 42648805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).