1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea

C23H31ClN4O — CID 2235123

IUPAC1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)Nc3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C23H31ClN4O/c1-17-5-6-19(3)22(15-17)28-13-11-27(12-14-28)10-4-9-25-23(29)26-21-16-20(24)8-7-18(21)2/h5-8,15-16H,4,9-14H2,1-3H3,(H2,25,26,29)
InChIKeyJBCKGTWYRWCFCK-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.60
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea

1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea (PubChem CID 2235123) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea
PubChem CID2235123
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)Nc3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C23H31ClN4O/c1-17-5-6-19(3)22(15-17)28-13-11-27(12-14-28)10-4-9-25-23(29)26-21-16-20(24)8-7-18(21)2/h5-8,15-16H,4,9-14H2,1-3H3,(H2,25,26,29)
InChIKeyJBCKGTWYRWCFCK-UHFFFAOYSA-N
XLogP4.60
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea (CID 2235123) is 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea is Cc1ccc(C)c(N2CCN(CCCNC(=O)Nc3cc(Cl)ccc3C)CC2)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea?
The InChIKey is JBCKGTWYRWCFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-17-5-6-19(3)22(15-17)28-13-11-27(12-14-28)10-4-9-25-23(29)26-21-16-20(24)8-7-18(21)2/h5-8,15-16H,4,9-14H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea?
1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 414.98 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 2235123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).