1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine

C25H40N6O3 — CID 164853481

IUPAC1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
SMILESCOc1cc(N2CCC(N3CCN(C4CCN(C5CNC5)CC4)CC3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H40N6O3/c1-19-15-24(31(32)33)25(34-2)16-23(19)30-9-5-21(6-10-30)29-13-11-28(12-14-29)20-3-7-27(8-4-20)22-17-26-18-22/h15-16,20-22,26H,3-14,17-18H2,1-2H3
InChIKeyAVJKHRUASUESMR-UHFFFAOYSA-N
MW472.63 g/mol
LogP1.93
Rot. Bonds6

About 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine

1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine (PubChem CID 164853481) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
PubChem CID164853481
Molecular FormulaC25H40N6O3
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Name1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
SMILESCOc1cc(N2CCC(N3CCN(C4CCN(C5CNC5)CC4)CC3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H40N6O3/c1-19-15-24(31(32)33)25(34-2)16-23(19)30-9-5-21(6-10-30)29-13-11-28(12-14-29)20-3-7-27(8-4-20)22-17-26-18-22/h15-16,20-22,26H,3-14,17-18H2,1-2H3
InChIKeyAVJKHRUASUESMR-UHFFFAOYSA-N
XLogP1.93
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
CID 163933278
CID 163933278
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501
4-methoxy-1-(5-methoxy-4-methyl-2-nitrophenyl)piperidine
CID 122141995
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
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine?
The IUPAC name of 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine (CID 164853481) is 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine.
What is the SMILES notation for 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine?
The canonical SMILES for 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine is COc1cc(N2CCC(N3CCN(C4CCN(C5CNC5)CC4)CC3)CC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine?
The InChIKey is AVJKHRUASUESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O3/c1-19-15-24(31(32)33)25(34-2)16-23(19)30-9-5-21(6-10-30)29-13-11-28(12-14-29)20-3-7-27(8-4-20)22-17-26-18-22/h15-16,20-22,26H,3-14,17-18H2,1-2H3.
What are the key properties of 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine?
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine has a molecular weight of 472.63 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine is sourced from PubChem (CID 164853481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).