tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H31N3O5 — CID 18331429

IUPACtert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cccc(Nc2cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C23H31N3O5/c1-22(2,3)30-20(27)26(21(28)31-23(4,5)6)15-16-10-8-11-17(14-16)24-18-12-9-13-19(25-18)29-7/h8-14H,15H2,1-7H3,(H,24,25)
InChIKeyJXRAYTOGFCJASP-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 18331429) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID18331429
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cccc(Nc2cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C23H31N3O5/c1-22(2,3)30-20(27)26(21(28)31-23(4,5)6)15-16-10-8-11-17(14-16)24-18-12-9-13-19(25-18)29-7/h8-14H,15H2,1-7H3,(H,24,25)
InChIKeyJXRAYTOGFCJASP-UHFFFAOYSA-N
XLogP5.51
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 18331429) is tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1cccc(Nc2cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JXRAYTOGFCJASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-22(2,3)30-20(27)26(21(28)31-23(4,5)6)15-16-10-8-11-17(14-16)24-18-12-9-13-19(25-18)29-7/h8-14H,15H2,1-7H3,(H,24,25).
What are the key properties of tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(6-methoxy-2-pyridinyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 18331429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).