2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

C17H26F2N4O — CID 162611129

IUPAC2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
SMILESCN1CCN(C2CCN(c3ccc(N)c(OC(F)F)c3)CC2)CC1
InChIInChI=1S/C17H26F2N4O/c1-21-8-10-23(11-9-21)13-4-6-22(7-5-13)14-2-3-15(20)16(12-14)24-17(18)19/h2-3,12-13,17H,4-11,20H2,1H3
InChIKeyFVUBCGWFKIAJSX-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.09
Rot. Bonds4

About 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (PubChem CID 162611129) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
PubChem CID162611129
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
SMILESCN1CCN(C2CCN(c3ccc(N)c(OC(F)F)c3)CC2)CC1
InChIInChI=1S/C17H26F2N4O/c1-21-8-10-23(11-9-21)13-4-6-22(7-5-13)14-2-3-15(20)16(12-14)24-17(18)19/h2-3,12-13,17H,4-11,20H2,1H3
InChIKeyFVUBCGWFKIAJSX-UHFFFAOYSA-N
XLogP2.09
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyclopropylpiperazin-1-yl)-2-(difluoromethoxy)aniline
CID 67325963
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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
2-(difluoromethoxy)-4-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)aniline
CID 164568540
3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 66656690
2-(difluoromethoxy)-4-(4-ethyl-4-methylpiperidin-1-yl)aniline
CID 165489475
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N-methylpiperidin-4-amine
CID 166656430
2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
CID 57416151
2-(difluoromethoxy)-4-(2,3-dimethylpiperidin-1-yl)aniline
CID 165477384
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?
The IUPAC name of 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (CID 162611129) is 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline.
What is the SMILES notation for 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?
The canonical SMILES for 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline is CN1CCN(C2CCN(c3ccc(N)c(OC(F)F)c3)CC2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?
The InChIKey is FVUBCGWFKIAJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-21-8-10-23(11-9-21)13-4-6-22(7-5-13)14-2-3-15(20)16(12-14)24-17(18)19/h2-3,12-13,17H,4-11,20H2,1H3.
What are the key properties of 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline?
2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline has a molecular weight of 340.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 162611129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).