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

C52H59N9O8 — CID 158480730

IUPACtert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine
SMILESCC(C)(C)OC(=O)NC1(c2ccc(N)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O4.C15H22N2O2.C11H9N3O2/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;1-14(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/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);5-8H,4,9-10,16H2,1-3H3,(H,17,18);1-7H,(H2,12,13)
InChIKeyHHMJDSMQOWRICL-UHFFFAOYSA-N
MW938.10 g/mol
LogP11.72
Rot. Bonds10

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

tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine (PubChem CID 158480730) has the molecular formula C52H59N9O8 and a molecular weight of 938.10 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine
PubChem CID158480730
Molecular FormulaC52H59N9O8
Molecular Weight938.10 g/mol
Exact Mass937.45
IUPAC Nametert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine
SMILESCC(C)(C)OC(=O)NC1(c2ccc(N)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O4.C15H22N2O2.C11H9N3O2/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;1-14(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/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);5-8H,4,9-10,16H2,1-3H3,(H,17,18);1-7H,(H2,12,13)
InChIKeyHHMJDSMQOWRICL-UHFFFAOYSA-N
XLogP11.72
TPSA252.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.10
LogP ≤ 511.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

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-[2-fluoro-4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]carbamate
CID 176267853
tert-butyl N-[[2-fluoro-4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]methyl]carbamate
CID 176267938
Tert-butyl 3-[4-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]amino]phenyl]azetidine-1-carboxylate
CID 176267964
Tert-butyl-[1-[4-[[6-(6-morpholin-4-yl-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamic acid
CID 67305096
tert-butyl N-[[4-[[6-(benzylamino)-3-nitro-2-pyridinyl]amino]phenyl]methyl]carbamate
CID 67305832
2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamic acid;tert-butyl N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethyl]carbamate
CID 70163661
[1-[4-[(6-Anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
CID 71138193
tert-butyl N-[1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
CID 71142482
Tert-butyl (1-(4-((6-morpholino-3-nitropyridin-2-yl)amino)phenyl)cyclobutyl)carbamate
CID 71142486
Tert-butyl (1-(4-((3-nitro-6-(phenylamino)pyridin-2-yl)amino)phenyl)cyclobutyl)carbamate
CID 71142488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?
The IUPAC name of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine (CID 158480730) is tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine.
What is the SMILES notation for tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?
The canonical SMILES for tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine is CC(C)(C)OC(=O)NC1(c2ccc(N)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?
The InChIKey is HHMJDSMQOWRICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C15H22N2O2.C11H9N3O2/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;1-14(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/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);5-8H,4,9-10,16H2,1-3H3,(H,17,18);1-7H,(H2,12,13).
What are the key properties of tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?
tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine has a molecular weight of 938.10 g/mol, XLogP of 11.72, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine is sourced from PubChem (CID 158480730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).