methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate

C20H23ClN2O5 — CID 54123993

IUPACmethyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)cc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1
InChIInChI=1S/C20H23ClN2O5/c1-20(2,3)28-19(25)23(17-7-5-6-8-22-17)9-10-27-16-12-14(18(24)26-4)11-15(21)13-16/h5-8,11-13H,9-10H2,1-4H3
InChIKeyNPRQQXVPUPGVRI-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.34
Rot. Bonds6

About methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate

methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate (PubChem CID 54123993) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate
PubChem CID54123993
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Namemethyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)cc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1
InChIInChI=1S/C20H23ClN2O5/c1-20(2,3)28-19(25)23(17-7-5-6-8-22-17)9-10-27-16-12-14(18(24)26-4)11-15(21)13-16/h5-8,11-13H,9-10H2,1-4H3
InChIKeyNPRQQXVPUPGVRI-UHFFFAOYSA-N
XLogP4.34
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(benzyloxy)-N-(5-chloropyridin-2-yl)benzamide
CID 738270
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 2545000
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 2559556
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
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methyl N-(2-ethoxybenzoyl)-N-2-pyridinyl-beta-alaninate
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[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4831563
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
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[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2096398
Ethyl 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoate
CID 134823081

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate?
The IUPAC name of methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate (CID 54123993) is methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate is COC(=O)c1cc(Cl)cc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1.
What is the InChIKey of methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate?
The InChIKey is NPRQQXVPUPGVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-20(2,3)28-19(25)23(17-7-5-6-8-22-17)9-10-27-16-12-14(18(24)26-4)11-15(21)13-16/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate?
methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate has a molecular weight of 406.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate is sourced from PubChem (CID 54123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).