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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Related Compounds

S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722809
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
CID 22723297
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
CID 150791820
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
3-(3-fluorophenyl)-N-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide
CID 110625625
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 60634818
2-methyl-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide
CID 110285648
tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
CID 90957147

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).