2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)

C23H31F9N4O7 — CID 86677522

IUPAC2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.3C2HF3O2/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;3*3-2(4,5)1(6)7/h3-4,13-14H,5-12,18H2,1-2H3;3*(H,6,7)
InChIKeyUCNXRBIAECLGMD-UHFFFAOYSA-N
MW646.50 g/mol
LogP3.39
Rot. Bonds3

About 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)

2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86677522) has the molecular formula C23H31F9N4O7 and a molecular weight of 646.50 g/mol. Its IUPAC name is 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
PubChem CID86677522
Molecular FormulaC23H31F9N4O7
Molecular Weight646.50 g/mol
Exact Mass646.20
IUPAC Name2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.3C2HF3O2/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;3*3-2(4,5)1(6)7/h3-4,13-14H,5-12,18H2,1-2H3;3*(H,6,7)
InChIKeyUCNXRBIAECLGMD-UHFFFAOYSA-N
XLogP3.39
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.50
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
[2-amino-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl] carbamate
CID 175146069
2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 162611129
2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
CID 57416151
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
CID 59452961
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N-methylpiperidin-4-amine
CID 166656430
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
CID 68752102
4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-1-(2-fluoroethyl)piperazin-2-one
CID 59452779
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid) (CID 86677522) is 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid) is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UCNXRBIAECLGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.3C2HF3O2/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;3*3-2(4,5)1(6)7/h3-4,13-14H,5-12,18H2,1-2H3;3*(H,6,7).
What are the key properties of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)?
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 646.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86677522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).