1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea

C22H36N4O3 — CID 22722862

IUPAC1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
SMILESCC(C)CC(NC(=O)N(CCO)CCc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H36N4O3/c1-18(2)17-20(21(28)25-13-11-24(3)12-14-25)23-22(29)26(15-16-27)10-9-19-7-5-4-6-8-19/h4-8,18,20,27H,9-17H2,1-3H3,(H,23,29)
InChIKeyGXEUPZFMJQUAQR-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.42
Rot. Bonds9

About 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea

1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea (PubChem CID 22722862) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
PubChem CID22722862
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
SMILESCC(C)CC(NC(=O)N(CCO)CCc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H36N4O3/c1-18(2)17-20(21(28)25-13-11-24(3)12-14-25)23-22(29)26(15-16-27)10-9-19-7-5-4-6-8-19/h4-8,18,20,27H,9-17H2,1-3H3,(H,23,29)
InChIKeyGXEUPZFMJQUAQR-UHFFFAOYSA-N
XLogP1.42
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea (CID 22722862) is 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea is CC(C)CC(NC(=O)N(CCO)CCc1ccccc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea?
The InChIKey is GXEUPZFMJQUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-18(2)17-20(21(28)25-13-11-24(3)12-14-25)23-22(29)26(15-16-27)10-9-19-7-5-4-6-8-19/h4-8,18,20,27H,9-17H2,1-3H3,(H,23,29).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea?
1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea has a molecular weight of 404.56 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 22722862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).