1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine

C25H39N5O3 — CID 166095360

IUPAC1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
SMILESCOc1cc(N2CCC(N3CCN(CC4CCNCC4)CC3)CC2)c(C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H39N5O3/c1-33-25-17-23(22(20-2-3-20)16-24(25)30(31)32)29-10-6-21(7-11-29)28-14-12-27(13-15-28)18-19-4-8-26-9-5-19/h16-17,19-21,26H,2-15,18H2,1H3
InChIKeyIPVIMWSTXYRBOI-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.07
Rot. Bonds7

About 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine

1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine (PubChem CID 166095360) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
PubChem CID166095360
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
SMILESCOc1cc(N2CCC(N3CCN(CC4CCNCC4)CC3)CC2)c(C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H39N5O3/c1-33-25-17-23(22(20-2-3-20)16-24(25)30(31)32)29-10-6-21(7-11-29)28-14-12-27(13-15-28)18-19-4-8-26-9-5-19/h16-17,19-21,26H,2-15,18H2,1H3
InChIKeyIPVIMWSTXYRBOI-UHFFFAOYSA-N
XLogP3.07
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.07
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

tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166095537
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501
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-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
CID 163933278
CID 163933278
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
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166710961
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 121454280
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine?
The IUPAC name of 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine (CID 166095360) is 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine?
The canonical SMILES for 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine is COc1cc(N2CCC(N3CCN(CC4CCNCC4)CC3)CC2)c(C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine?
The InChIKey is IPVIMWSTXYRBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-33-25-17-23(22(20-2-3-20)16-24(25)30(31)32)29-10-6-21(7-11-29)28-14-12-27(13-15-28)18-19-4-8-26-9-5-19/h16-17,19-21,26H,2-15,18H2,1H3.
What are the key properties of 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine?
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine has a molecular weight of 457.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine is sourced from PubChem (CID 166095360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).