2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline

C18H23F2N5O — CID 166269451

IUPAC2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(N3CCN(C)CC3)cc2OC(F)F)nn1
InChIInChI=1S/C18H23F2N5O/c1-13-3-4-14(23-22-13)12-21-16-6-5-15(11-17(16)26-18(19)20)25-9-7-24(2)8-10-25/h3-6,11,18,21H,7-10,12H2,1-2H3
InChIKeyDYPYCFLWQKZZDI-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.75
Rot. Bonds6

About 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline

2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline (PubChem CID 166269451) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline
PubChem CID166269451
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Name2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(N3CCN(C)CC3)cc2OC(F)F)nn1
InChIInChI=1S/C18H23F2N5O/c1-13-3-4-14(23-22-13)12-21-16-6-5-15(11-17(16)26-18(19)20)25-9-7-24(2)8-10-25/h3-6,11,18,21H,7-10,12H2,1-2H3
InChIKeyDYPYCFLWQKZZDI-UHFFFAOYSA-N
XLogP2.75
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline
CID 19626071
N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2,5-dimethoxyaniline
CID 19626095
2,5-dimethoxy-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline
CID 19626183
N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,5-dimethoxyaniline
CID 19626207
4-N,4-N-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzene-1,4-diamine
CID 81836628
2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832674
2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 107259143
1-N-ethyl-2-fluoro-5-methoxy-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 107259436
2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
CID 107259705
N-(2-methoxyphenyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-amine
CID 133419191
1-[2-(Difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea
CID 166296879
N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridazine-3-carboxamide
CID 167750149

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline (CID 166269451) is 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline is Cc1ccc(CNc2ccc(N3CCN(C)CC3)cc2OC(F)F)nn1.
What is the InChIKey of 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline?
The InChIKey is DYPYCFLWQKZZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O/c1-13-3-4-14(23-22-13)12-21-16-6-5-15(11-17(16)26-18(19)20)25-9-7-24(2)8-10-25/h3-6,11,18,21H,7-10,12H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline?
2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline has a molecular weight of 363.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-N-[(6-methylpyridazin-3-yl)methyl]aniline is sourced from PubChem (CID 166269451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).