tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene

C26H36N4O5 — CID 90805824

IUPACtert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
SMILESCC.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccccc12.COCc1ccccc1
InChIInChI=1S/C16H20N4O4.C8H10O.C2H6/c1-16(2,3)24-15(21)18-9-8-17-14-11-6-4-5-7-12(11)19-10-13(14)20(22)23;1-9-7-8-5-3-2-4-6-8;1-2/h4-7,10H,8-9H2,1-3H3,(H,17,19)(H,18,21);2-6H,7H2,1H3;1-2H3
InChIKeyILZJKAZKDKGSNH-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene

tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene (PubChem CID 90805824) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
PubChem CID90805824
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Nametert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
SMILESCC.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccccc12.COCc1ccccc1
InChIInChI=1S/C16H20N4O4.C8H10O.C2H6/c1-16(2,3)24-15(21)18-9-8-17-14-11-6-4-5-7-12(11)19-10-13(14)20(22)23;1-9-7-8-5-3-2-4-6-8;1-2/h4-7,10H,8-9H2,1-3H3,(H,17,19)(H,18,21);2-6H,7H2,1H3;1-2H3
InChIKeyILZJKAZKDKGSNH-UHFFFAOYSA-N
XLogP5.94
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate
CID 87214854
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane
CID 91318728
3-nitro-N-(2-thiophen-3-ylethyl)quinolin-4-amine
CID 103964024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene?
The IUPAC name of tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene (CID 90805824) is tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene.
What is the SMILES notation for tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene?
The canonical SMILES for tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene is CC.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccccc12.COCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene?
The InChIKey is ILZJKAZKDKGSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4.C8H10O.C2H6/c1-16(2,3)24-15(21)18-9-8-17-14-11-6-4-5-7-12(11)19-10-13(14)20(22)23;1-9-7-8-5-3-2-4-6-8;1-2/h4-7,10H,8-9H2,1-3H3,(H,17,19)(H,18,21);2-6H,7H2,1H3;1-2H3.
What are the key properties of tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene?
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene has a molecular weight of 484.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene is sourced from PubChem (CID 90805824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).