1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea

C21H27ClN4O — CID 18578202

IUPAC1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27ClN4O/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(27)24-19-9-7-18(22)8-10-19/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyZBTFNMAUBVSRGO-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.76
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 18578202) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID18578202
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27ClN4O/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(27)24-19-9-7-18(22)8-10-19/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyZBTFNMAUBVSRGO-UHFFFAOYSA-N
XLogP3.76
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 112507265
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N'-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16830345
N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631458
N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7384997
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627
1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea
CID 21008716
3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea
CID 112507277
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
N-[(2R)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 35180484

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea (CID 18578202) is 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea is Cc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is ZBTFNMAUBVSRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(27)24-19-9-7-18(22)8-10-19/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 386.93 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 18578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).