methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate

C31H26Cl2N4O5 — CID 170937637

IUPACmethyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OCC(=O)Nc4cc(Cl)cc(Cl)c4)c(OC)c3)c(NCc3ccccc3)n2c1
InChIInChI=1S/C31H26Cl2N4O5/c1-40-26-12-20(8-10-25(26)42-18-28(38)35-24-14-22(32)13-23(33)15-24)29-30(34-16-19-6-4-3-5-7-19)37-17-21(31(39)41-2)9-11-27(37)36-29/h3-15,17,34H,16,18H2,1-2H3,(H,35,38)
InChIKeyFLAOOTTZQNZKDL-UHFFFAOYSA-N
MW605.48 g/mol
LogP6.73
Rot. Bonds10

About methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate

methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 170937637) has the molecular formula C31H26Cl2N4O5 and a molecular weight of 605.48 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID170937637
Molecular FormulaC31H26Cl2N4O5
Molecular Weight605.48 g/mol
Exact Mass604.13
IUPAC Namemethyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OCC(=O)Nc4cc(Cl)cc(Cl)c4)c(OC)c3)c(NCc3ccccc3)n2c1
InChIInChI=1S/C31H26Cl2N4O5/c1-40-26-12-20(8-10-25(26)42-18-28(38)35-24-14-22(32)13-23(33)15-24)29-30(34-16-19-6-4-3-5-7-19)37-17-21(31(39)41-2)9-11-27(37)36-29/h3-15,17,34H,16,18H2,1-2H3,(H,35,38)
InChIKeyFLAOOTTZQNZKDL-UHFFFAOYSA-N
XLogP6.73
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.48
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(benzylamino)-2-(2-methyl-1H-imidazol-5-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 170937559
N-benzyl-6-chloro-2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 5212079
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
2-(2-methoxy-4-prop-2-enylphenoxy)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 16559418
2-[4-[(3-chloroanilino)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 2986546
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
2-[[3-(benzylamino)-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23906157
methyl 2-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359973
[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 4659842
N-benzyl-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 4798347
N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 24891792
methyl 4-[3-[[4-(dimethylamino)phenyl]methylamino]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 11003904

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate (CID 170937637) is methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(OCC(=O)Nc4cc(Cl)cc(Cl)c4)c(OC)c3)c(NCc3ccccc3)n2c1.
What is the InChIKey of methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is FLAOOTTZQNZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O5/c1-40-26-12-20(8-10-25(26)42-18-28(38)35-24-14-22(32)13-23(33)15-24)29-30(34-16-19-6-4-3-5-7-19)37-17-21(31(39)41-2)9-11-27(37)36-29/h3-15,17,34H,16,18H2,1-2H3,(H,35,38).
What are the key properties of methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate?
methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 605.48 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 170937637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).