tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate

C20H26N4O4 — CID 70922678

IUPACtert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccccc1N(C(=O)C(C)NC(=O)OC(C)(C)C)c1ncccc1N
InChIInChI=1S/C20H26N4O4/c1-13(23-19(26)28-20(2,3)4)18(25)24(17-14(21)9-8-12-22-17)15-10-6-7-11-16(15)27-5/h6-13H,21H2,1-5H3,(H,23,26)
InChIKeyVTDGWUIKAVBRFN-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 70922678) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate
PubChem CID70922678
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccccc1N(C(=O)C(C)NC(=O)OC(C)(C)C)c1ncccc1N
InChIInChI=1S/C20H26N4O4/c1-13(23-19(26)28-20(2,3)4)18(25)24(17-14(21)9-8-12-22-17)15-10-6-7-11-16(15)27-5/h6-13H,21H2,1-5H3,(H,23,26)
InChIKeyVTDGWUIKAVBRFN-UHFFFAOYSA-N
XLogP3.25
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate (CID 70922678) is tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate is COc1ccccc1N(C(=O)C(C)NC(=O)OC(C)(C)C)c1ncccc1N.
What is the InChIKey of tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is VTDGWUIKAVBRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(23-19(26)28-20(2,3)4)18(25)24(17-14(21)9-8-12-22-17)15-10-6-7-11-16(15)27-5/h6-13H,21H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N-(3-amino-2-pyridinyl)-2-methoxyanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70922678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).