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

C21H26N4O4 — CID 71142482

IUPACtert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCc1ccc([N+](=O)[O-])c(Nc2ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc2)n1
InChIInChI=1S/C21H26N4O4/c1-14-6-11-17(25(27)28)18(22-14)23-16-9-7-15(8-10-16)21(12-5-13-21)24-19(26)29-20(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyKOWILNQABRBEIM-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.95
Rot. Bonds5

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

tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142482) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
PubChem CID71142482
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCc1ccc([N+](=O)[O-])c(Nc2ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc2)n1
InChIInChI=1S/C21H26N4O4/c1-14-6-11-17(25(27)28)18(22-14)23-16-9-7-15(8-10-16)21(12-5-13-21)24-19(26)29-20(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyKOWILNQABRBEIM-UHFFFAOYSA-N
XLogP4.95
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.95
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-((2-(hydroxyimino)-1-methyl-2-phenylethyl)amino)-5-nitro-2-pyridinyl)carbamate
CID 5932680
methyl N-[6-amino-4-[[(1E)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 44347412
Ethyl 6-amino-4-[[diphenylmethyl]amino]-5-nitro-2-pyridinecarbamate
CID 260126
ethyl N-[6-amino-5-nitro-4-(phenethylamino)-2-pyridyl]carbamate
CID 323529
ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1-methyl-2-(3-nitrophenyl)ethyl]amino]-5-nitro-2-pyridyl]carbamate
CID 9574447
ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1,2-diphenylethyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 15105316
ethyl N-[4-amino-6-(benzhydrylamino)-5-nitro-2-pyridyl]carbamate
CID 262116
ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridyl]carbamate
CID 5277394
ethyl N-[6-amino-4-[[(1S,2R)-1-methyl-2-phenyl-propyl]amino]-5-nitro-2-pyridyl]carbamate
CID 5277413
ethyl N-[2-(benzhydrylamino)-6-(ethoxycarbonylamino)-3-nitro-4-pyridyl]carbamate
CID 5277422
ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitro-2-pyridyl]carbamate
CID 5277704
Ethyl hydrogen (6-amino-4-{[1-(hydroxyimino)-1-phenylpropan-2-yl]amino}-5-nitropyridin-2-yl)carbonimidate
CID 340182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 71142482) is tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is Cc1ccc([N+](=O)[O-])c(Nc2ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc2)n1.
What is the InChIKey of tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The InChIKey is KOWILNQABRBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-6-11-17(25(27)28)18(22-14)23-16-9-7-15(8-10-16)21(12-5-13-21)24-19(26)29-20(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 4.95, 5 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-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).