1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

C12H20N4O3 — CID 111631177

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NC2CCCCC2CO)no1
InChIInChI=1S/C12H20N4O3/c1-8-14-11(16-19-8)6-13-12(18)15-10-5-3-2-4-9(10)7-17/h9-10,17H,2-7H2,1H3,(H2,13,15,18)
InChIKeyYBBXSSHPHZWDFB-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.73
Rot. Bonds4

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 111631177) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID111631177
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NC2CCCCC2CO)no1
InChIInChI=1S/C12H20N4O3/c1-8-14-11(16-19-8)6-13-12(18)15-10-5-3-2-4-9(10)7-17/h9-10,17H,2-7H2,1H3,(H2,13,15,18)
InChIKeyYBBXSSHPHZWDFB-UHFFFAOYSA-N
XLogP0.73
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1R,2S)-2-methylsulfanylcyclohexyl]urea
CID 97219115
1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
CID 111631282
1-[2-(4-chlorophenyl)oxolan-3-yl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 84595697
1-[2-(hydroxymethyl)cyclohexyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111631266
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114183213
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630142
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 97008021
1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631027
2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexan-1-amine
CID 104892127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 111631177) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is Cc1nc(CNC(=O)NC2CCCCC2CO)no1.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is YBBXSSHPHZWDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8-14-11(16-19-8)6-13-12(18)15-10-5-3-2-4-9(10)7-17/h9-10,17H,2-7H2,1H3,(H2,13,15,18).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 268.32 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 111631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).