1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C15H21F3N4O — CID 3240433

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O/c1-21-8-10-22(11-9-21)7-6-19-14(23)20-13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-11H2,1H3,(H2,19,20,23)
InChIKeyHMQOTCJYIAVPTC-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.07
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3240433) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3240433
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O/c1-21-8-10-22(11-9-21)7-6-19-14(23)20-13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-11H2,1H3,(H2,19,20,23)
InChIKeyHMQOTCJYIAVPTC-UHFFFAOYSA-N
XLogP2.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3240433) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is CN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HMQOTCJYIAVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-21-8-10-22(11-9-21)7-6-19-14(23)20-13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-11H2,1H3,(H2,19,20,23).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 330.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3240433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).