methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate

C18H21N3O4 — CID 113035292

IUPACmethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)21-15-10-9-12(11-19-15)20-14-8-6-5-7-13(14)16(22)24-4/h5-11,20H,1-4H3,(H,19,21,23)
InChIKeyHBGQUQHSLFUHFZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.96
Rot. Bonds4

About methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate

methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate (PubChem CID 113035292) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
PubChem CID113035292
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)21-15-10-9-12(11-19-15)20-14-8-6-5-7-13(14)16(22)24-4/h5-11,20H,1-4H3,(H,19,21,23)
InChIKeyHBGQUQHSLFUHFZ-UHFFFAOYSA-N
XLogP3.96
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate with MolForge

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Related Compounds

methyl N-[5-(2-methylanilino)-2-pyridinyl]carbamate
CID 113031352
tert-butyl N-[6-(2-methoxyanilino)-3-pyridinyl]carbamate
CID 113019334
tert-butyl N-[5-(2,5-dimethylanilino)-2-pyridinyl]carbamate
CID 113032056
methyl N-[5-(2-bromoanilino)-2-pyridinyl]carbamate
CID 113035990
tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
methyl 2-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113035276
methyl 2-[[6-[(2-thiophen-2-ylacetyl)amino]-3-pyridinyl]amino]benzoate
CID 113035267
methyl 2-[[5-(ethoxycarbonylamino)-2-pyridinyl]amino]benzoate
CID 113020643
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
CID 107243153
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
methyl 2-[[6-[(4-methoxyphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate (CID 113035292) is methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate?
The InChIKey is HBGQUQHSLFUHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)21-15-10-9-12(11-19-15)20-14-8-6-5-7-13(14)16(22)24-4/h5-11,20H,1-4H3,(H,19,21,23).
What are the key properties of methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate?
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 113035292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).