tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate

C19H23ClN4O4 — CID 123184207

IUPACtert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23ClN4O4/c1-18(2,3)28-17(25)23-19(4,5)12-6-8-13(9-7-12)21-16-14(24(26)27)10-11-15(20)22-16/h6-11H,1-5H3,(H,21,22)(H,23,25)
InChIKeyYALZBSGPHZPFIL-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate (PubChem CID 123184207) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate
PubChem CID123184207
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Nametert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23ClN4O4/c1-18(2,3)28-17(25)23-19(4,5)12-6-8-13(9-7-12)21-16-14(24(26)27)10-11-15(20)22-16/h6-11H,1-5H3,(H,21,22)(H,23,25)
InChIKeyYALZBSGPHZPFIL-UHFFFAOYSA-N
XLogP5.15
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate (CID 123184207) is tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
The InChIKey is YALZBSGPHZPFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-18(2,3)28-17(25)23-19(4,5)12-6-8-13(9-7-12)21-16-14(24(26)27)10-11-15(20)22-16/h6-11H,1-5H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate has a molecular weight of 406.87 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 123184207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).