methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate

C24H25N3O4 — CID 155133955

IUPACmethyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1ccc(Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-22(28)16-7-9-17(10-8-16)26-18-11-13-19(14-12-18)27-21-20(23(29)30-4)6-5-15-25-21/h5-15,26H,1-4H3,(H,25,27)
InChIKeyLJVHPPQGLWHCDZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.31
Rot. Bonds6

About methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate

methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate (PubChem CID 155133955) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
PubChem CID155133955
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1ccc(Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-22(28)16-7-9-17(10-8-16)26-18-11-13-19(14-12-18)27-21-20(23(29)30-4)6-5-15-25-21/h5-15,26H,1-4H3,(H,25,27)
InChIKeyLJVHPPQGLWHCDZ-UHFFFAOYSA-N
XLogP5.31
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(1-hydroxy-2-methylpropyl)anilino]pyridine-3-carboxylate
CID 22603043
tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate
CID 172846856
2-(4-acetylanilino)pyridine-3-carboxylic acid
CID 14222049
methyl 2-[4-(pyrrolidin-3-ylamino)anilino]pyridine-3-carboxylate
CID 142730255
methyl 2-(2,2-dimethoxyethylamino)pyridine-3-carboxylate
CID 107389941
methyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695550
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306
2-methoxy-3-[(3-methoxycarbonyl-2-pyridinyl)amino]propanoic acid
CID 106108531
tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate
CID 66716013
tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate
CID 159451507
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate (CID 155133955) is methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1ccc(Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate?
The InChIKey is LJVHPPQGLWHCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-24(2,3)31-22(28)16-7-9-17(10-8-16)26-18-11-13-19(14-12-18)27-21-20(23(29)30-4)6-5-15-25-21/h5-15,26H,1-4H3,(H,25,27).
What are the key properties of methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate?
methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).