1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C18H20Cl2N4O — CID 53250150

IUPAC1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C18H20Cl2N4O/c1-23-8-10-24(11-9-23)15-5-2-13(3-6-15)21-18(25)22-14-4-7-16(19)17(20)12-14/h2-7,12H,8-11H2,1H3,(H2,21,22,25)
InChIKeyIEQHSQHHGZSIPY-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.39
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 53250150) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID53250150
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C18H20Cl2N4O/c1-23-8-10-24(11-9-23)15-5-2-13(3-6-15)21-18(25)22-14-4-7-16(19)17(20)12-14/h2-7,12H,8-11H2,1H3,(H2,21,22,25)
InChIKeyIEQHSQHHGZSIPY-UHFFFAOYSA-N
XLogP4.39
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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NAcM-OPT
CID 126711307
1-(3,5-Dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 53250150) is 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is IEQHSQHHGZSIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O/c1-23-8-10-24(11-9-23)15-5-2-13(3-6-15)21-18(25)22-14-4-7-16(19)17(20)12-14/h2-7,12H,8-11H2,1H3,(H2,21,22,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 379.29 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 53250150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).