1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine

C22H34N4O4 — CID 166710961

IUPAC1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
SMILESCOc1cc([N+](=O)[O-])c(C2CCOCC2)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C22H34N4O4/c1-23-9-11-24(12-10-23)18-3-7-25(8-4-18)21-15-19(17-5-13-30-14-6-17)20(26(27)28)16-22(21)29-2/h15-18H,3-14H2,1-2H3
InChIKeyDVWNJNRGWJUHRY-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.71
Rot. Bonds5

About 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine

1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 166710961) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
PubChem CID166710961
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
SMILESCOc1cc([N+](=O)[O-])c(C2CCOCC2)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C22H34N4O4/c1-23-9-11-24(12-10-23)18-3-7-25(8-4-18)21-15-19(17-5-13-30-14-6-17)20(26(27)28)16-22(21)29-2/h15-18H,3-14H2,1-2H3
InChIKeyDVWNJNRGWJUHRY-UHFFFAOYSA-N
XLogP2.71
TPSA71.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
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

1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
CID 166872823
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
4-(7-methoxy-6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)morpholine
CID 134427446
1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 155239876
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166872879
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
CID 163933278
CID 163933278

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine (CID 166710961) is 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine is COc1cc([N+](=O)[O-])c(C2CCOCC2)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is DVWNJNRGWJUHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-23-9-11-24(12-10-23)18-3-7-25(8-4-18)21-15-19(17-5-13-30-14-6-17)20(26(27)28)16-22(21)29-2/h15-18H,3-14H2,1-2H3.
What are the key properties of 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine?
1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 418.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 166710961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).