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

C24H27N5O4 — CID 67305832

IUPACtert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2nc(NCc3ccccc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H27N5O4/c1-24(2,3)33-23(30)26-16-18-9-11-19(12-10-18)27-22-20(29(31)32)13-14-21(28-22)25-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyUXONBEYUQOHNRT-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.37
Rot. Bonds8

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

tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate (PubChem CID 67305832) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate
PubChem CID67305832
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nametert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2nc(NCc3ccccc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H27N5O4/c1-24(2,3)33-23(30)26-16-18-9-11-19(12-10-18)27-22-20(29(31)32)13-14-21(28-22)25-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyUXONBEYUQOHNRT-UHFFFAOYSA-N
XLogP5.37
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate (CID 67305832) is tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Nc2nc(NCc3ccccc3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate?
The InChIKey is UXONBEYUQOHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-24(2,3)33-23(30)26-16-18-9-11-19(12-10-18)27-22-20(29(31)32)13-14-21(28-22)25-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3,(H,26,30)(H2,25,27,28).
What are the key properties of tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 67305832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).