1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea

C21H28N4O — CID 7384639

IUPAC1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
SMILESCc1ccc([C@@H](CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-22-21(26)23-19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)/t20-/m1/s1
InChIKeyDOMUWYCGOCMUDJ-HXUWFJFHSA-N
MW352.48 g/mol
LogP3.11
Rot. Bonds5

About 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea

1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea (PubChem CID 7384639) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
PubChem CID7384639
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
SMILESCc1ccc([C@@H](CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-22-21(26)23-19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)/t20-/m1/s1
InChIKeyDOMUWYCGOCMUDJ-HXUWFJFHSA-N
XLogP3.11
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.11
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-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylphenyl)urea
CID 16803373
N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7384997
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
2,2-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 7384743
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627
(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 110302969
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 50740575

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
The IUPAC name of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea (CID 7384639) is 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea is Cc1ccc([C@@H](CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
The InChIKey is DOMUWYCGOCMUDJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-22-21(26)23-19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea has a molecular weight of 352.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea is sourced from PubChem (CID 7384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).