[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C14H20F2N4O — CID 175914070

IUPAC[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(N)=O)cc2C(F)F)CC1
InChIInChI=1S/C14H20F2N4O/c1-19-4-6-20(7-5-19)9-10-2-3-11(18-14(17)21)8-12(10)13(15)16/h2-3,8,13H,4-7,9H2,1H3,(H3,17,18,21)
InChIKeyFZZNPYUTBGYJSC-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.86
Rot. Bonds4

About [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 175914070) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID175914070
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(N)=O)cc2C(F)F)CC1
InChIInChI=1S/C14H20F2N4O/c1-19-4-6-20(7-5-19)9-10-2-3-11(18-14(17)21)8-12(10)13(15)16/h2-3,8,13H,4-7,9H2,1H3,(H3,17,18,21)
InChIKeyFZZNPYUTBGYJSC-UHFFFAOYSA-N
XLogP1.86
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065
3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 71135552
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
methyl 2-hydroxy-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]acetate
CID 117446352
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
N-[3-(carbamoylamino)phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 143229247
3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117444735
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
2-(carbamoylamino)-5-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophene-3-carboxamide
CID 10133945

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 175914070) is [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2ccc(NC(N)=O)cc2C(F)F)CC1.
What is the InChIKey of [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is FZZNPYUTBGYJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-19-4-6-20(7-5-19)9-10-2-3-11(18-14(17)21)8-12(10)13(15)16/h2-3,8,13H,4-7,9H2,1H3,(H3,17,18,21).
What are the key properties of [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 298.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 175914070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).