tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine

C48H50ClN7O6 — CID 160659949

About tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine

tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine (PubChem CID 160659949) has the molecular formula C48H50ClN7O6 and a molecular weight of 856.42 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine
• PubChem CID: 160659949
• Molecular Formula: C48H50ClN7O6
• Molecular Weight: 856.42 g/mol
• Exact Mass: 855.35
• IUPAC Name: tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(N)cc2)CCC1.CC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1Cl
• InChI: InChI=1S/C22H21N3O2.C15H22N2O2.C11H7ClN2O2/c1-22(14-5-15-22)17-8-10-18(11-9-17)23-21-20(25(26)27)13-12-19(24-21)16-6-3-2-4-7-16;1-14(2,3)19-13(18)17-15(9-4-10-15)11-5-7-12(16)8-6-11;12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8/h2-4,6-13H,5,14-15H2,1H3,(H,23,24);5-8H,4,9-10,16H2,1-3H3,(H,17,18);1-7H
• InChIKey: RLNRIPCDFZQBQY-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 188.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.42
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine?

The IUPAC name of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine (CID 160659949) is tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine.

What is the SMILES notation for tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine?

The canonical SMILES for tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine is CC(C)(C)OC(=O)NC1(c2ccc(N)cc2)CCC1.CC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1Cl.

What is the InChIKey of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine?

The InChIKey is RLNRIPCDFZQBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C15H22N2O2.C11H7ClN2O2/c1-22(14-5-15-22)17-8-10-18(11-9-17)23-21-20(25(26)27)13-12-19(24-21)16-6-3-2-4-7-16;1-14(2,3)19-13(18)17-15(9-4-10-15)11-5-7-12(16)8-6-11;12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8/h2-4,6-13H,5,14-15H2,1H3,(H,23,24);5-8H,4,9-10,16H2,1-3H3,(H,17,18);1-7H.

What are the key properties of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine?

tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine has a molecular weight of 856.42 g/mol, XLogP of 12.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;2-chloro-3-nitro-6-phenylpyridine;N-[4-(1-methylcyclobutyl)phenyl]-3-nitro-6-phenylpyridin-2-amine is sourced from PubChem (CID 160659949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).