2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine

C21H25N3O6 — CID 2870060

IUPAC2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6/c1-21(2)19(23(25)26)17(13-5-9-15(29-3)10-6-13)22-18(20(21)24(27)28)14-7-11-16(30-4)12-8-14/h5-12,17-20,22H,1-4H3
InChIKeyPHVJOZFYTCDHBH-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.41
Rot. Bonds6

About 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine

2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine (PubChem CID 2870060) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
PubChem CID2870060
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6/c1-21(2)19(23(25)26)17(13-5-9-15(29-3)10-6-13)22-18(20(21)24(27)28)14-7-11-16(30-4)12-8-14/h5-12,17-20,22H,1-4H3
InChIKeyPHVJOZFYTCDHBH-UHFFFAOYSA-N
XLogP3.41
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 3132805
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325
N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
CID 52946680
(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
CID 122378979
[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537993
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
(3S,4S)-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 11171849
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine (CID 2870060) is 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine is COc1ccc(C2NC(c3ccc(OC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The InChIKey is PHVJOZFYTCDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-21(2)19(23(25)26)17(13-5-9-15(29-3)10-6-13)22-18(20(21)24(27)28)14-7-11-16(30-4)12-8-14/h5-12,17-20,22H,1-4H3.
What are the key properties of 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine?
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine has a molecular weight of 415.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine is sourced from PubChem (CID 2870060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).