1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

C17H28N4O2 — CID 111630126

IUPAC1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCCC(C)(CO)NC(=O)Nc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C17H28N4O2/c1-4-17(2,13-22)19-16(23)18-14-7-5-6-8-15(14)21-11-9-20(3)10-12-21/h5-8,22H,4,9-13H2,1-3H3,(H2,18,19,23)
InChIKeyHAKNLBHJKBDOLX-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.72
Rot. Bonds5

About 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 111630126) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID111630126
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCCC(C)(CO)NC(=O)Nc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C17H28N4O2/c1-4-17(2,13-22)19-16(23)18-14-7-5-6-8-15(14)21-11-9-20(3)10-12-21/h5-8,22H,4,9-13H2,1-3H3,(H2,18,19,23)
InChIKeyHAKNLBHJKBDOLX-UHFFFAOYSA-N
XLogP1.72
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111754474
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-piperidin-1-ylphenyl)urea
CID 111754331
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenylurea
CID 41430695
1-(1-hydroxy-2-methylbutan-2-yl)-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 111754915
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-piperidin-1-ylphenyl)urea
CID 111754335
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 110907910
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111630138
1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111462816
1-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 111925893
methyl 3-methyl-3-[[2-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]pentanoate
CID 75456145
1-cyclohex-2-en-1-yl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71920717
1-(2-cyclopentyl-2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111425534

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (CID 111630126) is 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is CCC(C)(CO)NC(=O)Nc1ccccc1N1CCN(C)CC1.
What is the InChIKey of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is HAKNLBHJKBDOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-17(2,13-22)19-16(23)18-14-7-5-6-8-15(14)21-11-9-20(3)10-12-21/h5-8,22H,4,9-13H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 320.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 111630126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).