methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine

C37H60N6O5 — CID 167675929

IUPACmethanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine
SMILESCO.COc1cc(C2CCC(N3CCN(C)CC3)CC2)ccc1N.COc1cc(C2CCC(N3CCN(C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O3.C18H29N3O.CH4O/c1-19-9-11-20(12-10-19)16-6-3-14(4-7-16)15-5-8-17(21(22)23)18(13-15)24-2;1-20-9-11-21(12-10-20)16-6-3-14(4-7-16)15-5-8-17(19)18(13-15)22-2;1-2/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3;5,8,13-14,16H,3-4,6-7,9-12,19H2,1-2H3;2H,1H3
InChIKeyUUUHLQIXXPRRLE-UHFFFAOYSA-N
MW668.92 g/mol
LogP5.04
Rot. Bonds7

About methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine

methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine (PubChem CID 167675929) has the molecular formula C37H60N6O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine.

Molecular Properties

Compound Namemethanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine
PubChem CID167675929
Molecular FormulaC37H60N6O5
Molecular Weight668.92 g/mol
Exact Mass668.46
IUPAC Namemethanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine
SMILESCO.COc1cc(C2CCC(N3CCN(C)CC3)CC2)ccc1N.COc1cc(C2CCC(N3CCN(C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O3.C18H29N3O.CH4O/c1-19-9-11-20(12-10-19)16-6-3-14(4-7-16)15-5-8-17(21(22)23)18(13-15)24-2;1-20-9-11-21(12-10-20)16-6-3-14(4-7-16)15-5-8-17(19)18(13-15)22-2;1-2/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3;5,8,13-14,16H,3-4,6-7,9-12,19H2,1-2H3;2H,1H3
InChIKeyUUUHLQIXXPRRLE-UHFFFAOYSA-N
XLogP5.04
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 55.04
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

4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline
CID 59452816
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
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-[1-(oxetan-3-yl)piperidin-4-yl]aniline
CID 118464994
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-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
4-[4-(dimethylamino)cyclohexyl]-2-methoxyaniline
CID 135211692

Frequently Asked Questions

What is the IUPAC name of methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine?
The IUPAC name of methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine (CID 167675929) is methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine.
What is the SMILES notation for methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine?
The canonical SMILES for methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine is CO.COc1cc(C2CCC(N3CCN(C)CC3)CC2)ccc1N.COc1cc(C2CCC(N3CCN(C)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine?
The InChIKey is UUUHLQIXXPRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C18H29N3O.CH4O/c1-19-9-11-20(12-10-19)16-6-3-14(4-7-16)15-5-8-17(21(22)23)18(13-15)24-2;1-20-9-11-21(12-10-20)16-6-3-14(4-7-16)15-5-8-17(19)18(13-15)22-2;1-2/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3;5,8,13-14,16H,3-4,6-7,9-12,19H2,1-2H3;2H,1H3.
What are the key properties of methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine?
methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine has a molecular weight of 668.92 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine is sourced from PubChem (CID 167675929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).