1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol

C36H60N6O5 — CID 167652742

IUPAC1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
SMILESC.CO.COc1cc(N2CCN(C3CCCC3)CC2)c(C)cc1N.COc1cc(N2CCN(C3CCCC3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3.C17H27N3O.CH4O.CH4/c1-13-11-16(20(21)22)17(23-2)12-15(13)19-9-7-18(8-10-19)14-5-3-4-6-14;1-13-11-15(18)17(21-2)12-16(13)20-9-7-19(8-10-20)14-5-3-4-6-14;1-2;/h11-12,14H,3-10H2,1-2H3;11-12,14H,3-10,18H2,1-2H3;2H,1H3;1H4
InChIKeyQUTDMYQTGQRSQR-UHFFFAOYSA-N
MW656.91 g/mol
LogP5.87
Rot. Bonds7

About 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol

1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol (PubChem CID 167652742) has the molecular formula C36H60N6O5 and a molecular weight of 656.91 g/mol. Its IUPAC name is 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol.

Molecular Properties

Compound Name1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
PubChem CID167652742
Molecular FormulaC36H60N6O5
Molecular Weight656.91 g/mol
Exact Mass656.46
IUPAC Name1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
SMILESC.CO.COc1cc(N2CCN(C3CCCC3)CC2)c(C)cc1N.COc1cc(N2CCN(C3CCCC3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3.C17H27N3O.CH4O.CH4/c1-13-11-16(20(21)22)17(23-2)12-15(13)19-9-7-18(8-10-19)14-5-3-4-6-14;1-13-11-15(18)17(21-2)12-16(13)20-9-7-19(8-10-20)14-5-3-4-6-14;1-2;/h11-12,14H,3-10H2,1-2H3;11-12,14H,3-10,18H2,1-2H3;2H,1H3;1H4
InChIKeyQUTDMYQTGQRSQR-UHFFFAOYSA-N
XLogP5.87
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
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
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine
CID 167675929
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
CID 163933278
CID 163933278
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
2,5-dimethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452610

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol?
The IUPAC name of 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol (CID 167652742) is 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol.
What is the SMILES notation for 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol?
The canonical SMILES for 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol is C.CO.COc1cc(N2CCN(C3CCCC3)CC2)c(C)cc1N.COc1cc(N2CCN(C3CCCC3)CC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol?
The InChIKey is QUTDMYQTGQRSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.C17H27N3O.CH4O.CH4/c1-13-11-16(20(21)22)17(23-2)12-15(13)19-9-7-18(8-10-19)14-5-3-4-6-14;1-13-11-15(18)17(21-2)12-16(13)20-9-7-19(8-10-20)14-5-3-4-6-14;1-2;/h11-12,14H,3-10H2,1-2H3;11-12,14H,3-10,18H2,1-2H3;2H,1H3;1H4.
What are the key properties of 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol?
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol has a molecular weight of 656.91 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol is sourced from PubChem (CID 167652742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).