1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea

C12H16Cl2N4O — CID 2954199

IUPAC1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea
SMILESCN1CCN(NC(=O)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C12H16Cl2N4O/c1-17-5-7-18(8-6-17)16-12(19)15-10-4-2-3-9(13)11(10)14/h2-4H,5-8H2,1H3,(H2,15,16,19)
InChIKeyIQURULIGDMTSIT-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.28
Rot. Bonds2

About 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea

1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea (PubChem CID 2954199) has the molecular formula C12H16Cl2N4O and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea
PubChem CID2954199
Molecular FormulaC12H16Cl2N4O
Molecular Weight303.19 g/mol
Exact Mass302.07
IUPAC Name1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea
SMILESCN1CCN(NC(=O)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C12H16Cl2N4O/c1-17-5-7-18(8-6-17)16-12(19)15-10-4-2-3-9(13)11(10)14/h2-4H,5-8H2,1H3,(H2,15,16,19)
InChIKeyIQURULIGDMTSIT-UHFFFAOYSA-N
XLogP2.28
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea (CID 2954199) is 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea is CN1CCN(NC(=O)Nc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea?
The InChIKey is IQURULIGDMTSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O/c1-17-5-7-18(8-6-17)16-12(19)15-10-4-2-3-9(13)11(10)14/h2-4H,5-8H2,1H3,(H2,15,16,19).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea?
1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea has a molecular weight of 303.19 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)urea is sourced from PubChem (CID 2954199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).