methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate

C29H34N4O2 — CID 10412444

IUPACmethyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate
SMILESCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C29H34N4O2/c1-6-17-32(27(29(34)35-5)23-11-9-8-10-12-23)24-15-13-22(14-16-24)19-33-25(7-2)31-26-20(3)18-21(4)30-28(26)33/h8-16,18,27H,6-7,17,19H2,1-5H3
InChIKeyMUYFLOLNOOOBPX-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.79
Rot. Bonds9

About methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate

methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate (PubChem CID 10412444) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate
PubChem CID10412444
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Namemethyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate
SMILESCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C29H34N4O2/c1-6-17-32(27(29(34)35-5)23-11-9-8-10-12-23)24-15-13-22(14-16-24)19-33-25(7-2)31-26-20(3)18-21(4)30-28(26)33/h8-16,18,27H,6-7,17,19H2,1-5H3
InChIKeyMUYFLOLNOOOBPX-UHFFFAOYSA-N
XLogP5.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate with MolForge

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Related Compounds

2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10624963
diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
CID 10647248
methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate
CID 10095493
methyl (2R)-2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindol-1-yl]-2-phenylacetate
CID 14980513
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate
CID 10504594
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-N-methylsulfonyl-3-phenylpropanamide
CID 10505227
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-phenylaniline
CID 23156166
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate
CID 10599334
ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate
CID 19425826
methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
CID 69005640
2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid
CID 10345459
N-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]hydroxylamine
CID 86615033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate (CID 10412444) is methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate is CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate?
The InChIKey is MUYFLOLNOOOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-6-17-32(27(29(34)35-5)23-11-9-8-10-12-23)24-15-13-22(14-16-24)19-33-25(7-2)31-26-20(3)18-21(4)30-28(26)33/h8-16,18,27H,6-7,17,19H2,1-5H3.
What are the key properties of methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate?
methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate has a molecular weight of 470.62 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetate is sourced from PubChem (CID 10412444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).