1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea

C21H27ClN4O2 — CID 22430382

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
SMILESCOc1ccc(N2CCN(CCNC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2/c1-16-3-4-17(15-20(16)22)24-21(27)23-9-10-25-11-13-26(14-12-25)18-5-7-19(28-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyUWKVGNAWYBCJTH-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.60
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea (PubChem CID 22430382) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
PubChem CID22430382
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
SMILESCOc1ccc(N2CCN(CCNC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2/c1-16-3-4-17(15-20(16)22)24-21(27)23-9-10-25-11-13-26(14-12-25)18-5-7-19(28-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyUWKVGNAWYBCJTH-UHFFFAOYSA-N
XLogP3.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea (CID 22430382) is 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea is COc1ccc(N2CCN(CCNC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is UWKVGNAWYBCJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-16-3-4-17(15-20(16)22)24-21(27)23-9-10-25-11-13-26(14-12-25)18-5-7-19(28-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 402.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 22430382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).