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

C13H19FN4O — CID 175914065

IUPAC[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(N)=O)cc2F)CC1
InChIInChI=1S/C13H19FN4O/c1-17-4-6-18(7-5-17)9-10-2-3-11(8-12(10)14)16-13(15)19/h2-3,8H,4-7,9H2,1H3,(H3,15,16,19)
InChIKeyBUCMJMRXJKBSFA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.06
Rot. Bonds3

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

[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 175914065) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID175914065
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(N)=O)cc2F)CC1
InChIInChI=1S/C13H19FN4O/c1-17-4-6-18(7-5-17)9-10-2-3-11(8-12(10)14)16-13(15)19/h2-3,8H,4-7,9H2,1H3,(H3,15,16,19)
InChIKeyBUCMJMRXJKBSFA-UHFFFAOYSA-N
XLogP1.06
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914070
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-4-methylpiperazine
CID 145145193
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 123976437
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518465
2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 146427017
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
3-[2-(4H-azepin-6-yl)ethynyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 155033748
4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide
CID 178034845
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 175914065) is [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2ccc(NC(N)=O)cc2F)CC1.
What is the InChIKey of [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is BUCMJMRXJKBSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-17-4-6-18(7-5-17)9-10-2-3-11(8-12(10)14)16-13(15)19/h2-3,8H,4-7,9H2,1H3,(H3,15,16,19).
What are the key properties of [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 266.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 175914065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).