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

C27H31N5O4 — CID 71142833

IUPACtert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(NCc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C27H31N5O4/c1-26(2,3)36-25(33)31-27(16-7-17-27)20-10-12-21(13-11-20)29-24-22(32(34)35)14-15-23(30-24)28-18-19-8-5-4-6-9-19/h4-6,8-15H,7,16-18H2,1-3H3,(H,31,33)(H2,28,29,30)
InChIKeyXEZJGLNZCBEMJD-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.25
Rot. Bonds8

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

tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142833) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
PubChem CID71142833
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(NCc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C27H31N5O4/c1-26(2,3)36-25(33)31-27(16-7-17-27)20-10-12-21(13-11-20)29-24-22(32(34)35)14-15-23(30-24)28-18-19-8-5-4-6-9-19/h4-6,8-15H,7,16-18H2,1-3H3,(H,31,33)(H2,28,29,30)
InChIKeyXEZJGLNZCBEMJD-UHFFFAOYSA-N
XLogP6.25
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.25
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (CID 71142833) is tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(NCc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The InChIKey is XEZJGLNZCBEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-26(2,3)36-25(33)31-27(16-7-17-27)20-10-12-21(13-11-20)29-24-22(32(34)35)14-15-23(30-24)28-18-19-8-5-4-6-9-19/h4-6,8-15H,7,16-18H2,1-3H3,(H,31,33)(H2,28,29,30).
What are the key properties of tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate has a molecular weight of 489.58 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).