tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

C26H28N4O4 — CID 118391624

IUPACtert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H28N4O4/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31)
InChIKeyFNOVFWHNIWCJCD-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 118391624) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
PubChem CID118391624
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nametert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H28N4O4/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31)
InChIKeyFNOVFWHNIWCJCD-UHFFFAOYSA-N
XLogP6.30
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 118391624) is tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The InChIKey is FNOVFWHNIWCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31).
What are the key properties of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 460.53 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 118391624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).