3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine

C32H50N4O6 — CID 158012628

IUPAC3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
SMILESCOc1ccc(N)cc1OCCN1CCC(C)(C)CC1.COc1ccc([N+](=O)[O-])cc1OCCN1CCC(C)(C)CC1
InChIInChI=1S/C16H24N2O4.C16H26N2O2/c1-16(2)6-8-17(9-7-16)10-11-22-15-12-13(18(19)20)4-5-14(15)21-3;1-16(2)6-8-18(9-7-16)10-11-20-15-12-13(17)4-5-14(15)19-3/h4-5,12H,6-11H2,1-3H3;4-5,12H,6-11,17H2,1-3H3
InChIKeyFFBSCYBXWJRXGS-UHFFFAOYSA-N
MW586.77 g/mol
LogP5.88
Rot. Bonds11

About 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine

3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine (PubChem CID 158012628) has the molecular formula C32H50N4O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine.

Molecular Properties

Compound Name3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
PubChem CID158012628
Molecular FormulaC32H50N4O6
Molecular Weight586.77 g/mol
Exact Mass586.37
IUPAC Name3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
SMILESCOc1ccc(N)cc1OCCN1CCC(C)(C)CC1.COc1ccc([N+](=O)[O-])cc1OCCN1CCC(C)(C)CC1
InChIInChI=1S/C16H24N2O4.C16H26N2O2/c1-16(2)6-8-17(9-7-16)10-11-22-15-12-13(18(19)20)4-5-14(15)21-3;1-16(2)6-8-18(9-7-16)10-11-20-15-12-13(17)4-5-14(15)19-3/h4-5,12H,6-11H2,1-3H3;4-5,12H,6-11,17H2,1-3H3
InChIKeyFFBSCYBXWJRXGS-UHFFFAOYSA-N
XLogP5.88
TPSA112.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
CID 87801734
ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 145108015
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine?
The IUPAC name of 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine (CID 158012628) is 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine.
What is the SMILES notation for 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine?
The canonical SMILES for 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine is COc1ccc(N)cc1OCCN1CCC(C)(C)CC1.COc1ccc([N+](=O)[O-])cc1OCCN1CCC(C)(C)CC1.
What is the InChIKey of 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine?
The InChIKey is FFBSCYBXWJRXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.C16H26N2O2/c1-16(2)6-8-17(9-7-16)10-11-22-15-12-13(18(19)20)4-5-14(15)21-3;1-16(2)6-8-18(9-7-16)10-11-20-15-12-13(17)4-5-14(15)19-3/h4-5,12H,6-11H2,1-3H3;4-5,12H,6-11,17H2,1-3H3.
What are the key properties of 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine?
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine has a molecular weight of 586.77 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine is sourced from PubChem (CID 158012628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).