1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea

C18H36N4O2 — CID 111121133

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
SMILESCC(C)C(C)(O)CNC(=O)NC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C18H36N4O2/c1-14(2)18(3,24)13-19-17(23)20-15-5-11-22(12-6-15)16-7-9-21(4)10-8-16/h14-16,24H,5-13H2,1-4H3,(H2,19,20,23)
InChIKeyIROQGVABIIZXMB-UHFFFAOYSA-N
MW340.51 g/mol
LogP1.25
Rot. Bonds5

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea (PubChem CID 111121133) has the molecular formula C18H36N4O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
PubChem CID111121133
Molecular FormulaC18H36N4O2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
SMILESCC(C)C(C)(O)CNC(=O)NC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C18H36N4O2/c1-14(2)18(3,24)13-19-17(23)20-15-5-11-22(12-6-15)16-7-9-21(4)10-8-16/h14-16,24H,5-13H2,1-4H3,(H2,19,20,23)
InChIKeyIROQGVABIIZXMB-UHFFFAOYSA-N
XLogP1.25
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111438961
1-(1-cyclopentylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 126777788
1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea
CID 111508128
1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 111120941
1-[3-(dimethylamino)cyclohexyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111796119
1-(2-hydroxycyclohexyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 110933391
1-(2-hydroxyethyl)-3-(1-methylpiperidin-4-yl)urea
CID 117234476
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(1-methylpiperidin-4-yl)urea
CID 111453966
(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid
CID 107838389
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(1-methylpiperidin-4-yl)urea
CID 111463952
1-(1-cyclopentylpyrrolidin-3-yl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 111438962
1-[(2R)-2-[cyclopropyl(methyl)amino]propyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 97186218

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea (CID 111121133) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea is CC(C)C(C)(O)CNC(=O)NC1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
The InChIKey is IROQGVABIIZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2/c1-14(2)18(3,24)13-19-17(23)20-15-5-11-22(12-6-15)16-7-9-21(4)10-8-16/h14-16,24H,5-13H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea has a molecular weight of 340.51 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 111121133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).