1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea

C22H28F2N4O2 — CID 47033178

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)NCc3ccccc3OC(F)F)cc2C)CC1
InChIInChI=1S/C22H28F2N4O2/c1-3-27-10-12-28(13-11-27)19-9-8-18(14-16(19)2)26-22(29)25-15-17-6-4-5-7-20(17)30-21(23)24/h4-9,14,21H,3,10-13,15H2,1-2H3,(H2,25,26,29)
InChIKeyAAIYOUZAGOCWJZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.06
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea (PubChem CID 47033178) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea
PubChem CID47033178
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)NCc3ccccc3OC(F)F)cc2C)CC1
InChIInChI=1S/C22H28F2N4O2/c1-3-27-10-12-28(13-11-27)19-9-8-18(14-16(19)2)26-22(29)25-15-17-6-4-5-7-20(17)30-21(23)24/h4-9,14,21H,3,10-13,15H2,1-2H3,(H2,25,26,29)
InChIKeyAAIYOUZAGOCWJZ-UHFFFAOYSA-N
XLogP4.06
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[2-(difluoromethoxy)phenyl]methyl]urea
CID 24612567
N-[4-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987896
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525515
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxyphenyl)urea
CID 74225609
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-2-(4-phenylphenyl)acetamide
CID 27050656
2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 42952048
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 47014293
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 24525445
2-[4-(difluoromethoxy)phenyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 33236991
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897435
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348834

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea (CID 47033178) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea is CCN1CCN(c2ccc(NC(=O)NCc3ccccc3OC(F)F)cc2C)CC1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea?
The InChIKey is AAIYOUZAGOCWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-3-27-10-12-28(13-11-27)19-9-8-18(14-16(19)2)26-22(29)25-15-17-6-4-5-7-20(17)30-21(23)24/h4-9,14,21H,3,10-13,15H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea has a molecular weight of 418.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea is sourced from PubChem (CID 47033178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).