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

C28H34N4O4 — CID 144934641

IUPACtert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H28N4O4.C2H6/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;1-2/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);1-2H3
InChIKeyUIZLBCYLXAUBSK-UHFFFAOYSA-N
MW490.60 g/mol
LogP7.33
Rot. Bonds6

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

tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane (PubChem CID 144934641) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane
PubChem CID144934641
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nametert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C26H28N4O4.C2H6/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;1-2/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);1-2H3
InChIKeyUIZLBCYLXAUBSK-UHFFFAOYSA-N
XLogP7.33
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.33
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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Related Compounds

Ethyl 6-amino-4-[[diphenylmethyl]amino]-5-nitro-2-pyridinecarbamate
CID 260126
ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 15105316
tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate
CID 122195094
ethyl N-[4-amino-6-(benzhydrylamino)-5-nitro-2-pyridyl]carbamate
CID 262116
tert-Butyl [(3R,4R)-1-(6-amino-5-nitropyridin-2-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 86761277
tert-butyl N-[1-[4-[[6-(2-fluorophenyl)-3-(2-phenylethynyl)-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
CID 89588115
tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate
CID 90154833
Tert-butyl[(3r,4r)-1-[6-(methylamino)-5-nitropyridin-2-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 131728649
tert-butyl N-[3-fluoro-4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]carbamate
CID 176267461
Tert-butyl 3-[2-fluoro-4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]azetidine-1-carboxylate
CID 176267552
tert-butyl N-[4-[(3-amino-6-phenyl-2-pyridinyl)amino]-2-fluorophenyl]carbamate
CID 176267620
tert-butyl N-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]amino]-2-pyridinyl]carbamate
CID 176267634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane (CID 144934641) is tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane is CC.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;ethane?
The InChIKey is UIZLBCYLXAUBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C2H6/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;1-2/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);1-2H3.
What are the key properties of tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane?
tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane has a molecular weight of 490.60 g/mol, XLogP of 7.33, 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;ethane is sourced from PubChem (CID 144934641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).