1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea

C20H24F2N4O — CID 71886613

IUPAC1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1c(F)cccc1F)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H24F2N4O/c1-14(23-20(27)24-19-17(21)4-3-5-18(19)22)15-6-8-16(9-7-15)26-12-10-25(2)11-13-26/h3-9,14H,10-13H2,1-2H3,(H2,23,24,27)
InChIKeyZPMFHAITEKEFDQ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.60
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea

1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea (PubChem CID 71886613) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
PubChem CID71886613
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1c(F)cccc1F)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H24F2N4O/c1-14(23-20(27)24-19-17(21)4-3-5-18(19)22)15-6-8-16(9-7-15)26-12-10-25(2)11-13-26/h3-9,14H,10-13H2,1-2H3,(H2,23,24,27)
InChIKeyZPMFHAITEKEFDQ-UHFFFAOYSA-N
XLogP3.60
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
CID 51944481
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-phenylurea
CID 95238427
1-[(2R,3R)-2-methyloxolan-3-yl]-3-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
CID 97249594
1-(2-chloro-6-fluorophenyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 108896439
N'-[1-(4-ethylphenyl)ethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108511024
1-(3-acetylphenyl)-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 52509642
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945516
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
3-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-oxo-1H-imidazole-5-carboxamide
CID 167899177
1-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 75462150

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea (CID 71886613) is 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea is CC(NC(=O)Nc1c(F)cccc1F)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The InChIKey is ZPMFHAITEKEFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O/c1-14(23-20(27)24-19-17(21)4-3-5-18(19)22)15-6-8-16(9-7-15)26-12-10-25(2)11-13-26/h3-9,14H,10-13H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea has a molecular weight of 374.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 71886613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).