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

C21H28N4O2 — CID 16803372

IUPAC1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
SMILESCOc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-24-12-14-25(15-13-24)20(17-8-10-19(27-2)11-9-17)16-22-21(26)23-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)
InChIKeyILMKQIDYFIVYTH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.81
Rot. Bonds6

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

1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea (PubChem CID 16803372) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
PubChem CID16803372
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
SMILESCOc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-24-12-14-25(15-13-24)20(17-8-10-19(27-2)11-9-17)16-22-21(26)23-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)
InChIKeyILMKQIDYFIVYTH-UHFFFAOYSA-N
XLogP2.81
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylphenyl)urea
CID 16803373
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
1-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 112507265
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-phenoxyacetamide
CID 30630276
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
1-(3,5-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 43957022
1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670127
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(phenylcarbamoylamino)benzamide
CID 95343423
N-(2-hydroxyethyl)-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990661

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea (CID 16803372) is 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea is COc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
The InChIKey is ILMKQIDYFIVYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24-12-14-25(15-13-24)20(17-8-10-19(27-2)11-9-17)16-22-21(26)23-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea?
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea has a molecular weight of 368.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea is sourced from PubChem (CID 16803372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).