1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea

C16H28N4O2 — CID 95622064

IUPAC1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)N(C)CCn1cccn1
InChIInChI=1S/C16H28N4O2/c1-14-6-3-4-7-15(14)22-13-9-17-16(21)19(2)11-12-20-10-5-8-18-20/h5,8,10,14-15H,3-4,6-7,9,11-13H2,1-2H3,(H,17,21)/t14-,15+/m1/s1
InChIKeyNMYQXSIGSWLIME-CABCVRRESA-N
MW308.43 g/mol
LogP2.12
Rot. Bonds7

About 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea

1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea (PubChem CID 95622064) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea
PubChem CID95622064
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)N(C)CCn1cccn1
InChIInChI=1S/C16H28N4O2/c1-14-6-3-4-7-15(14)22-13-9-17-16(21)19(2)11-12-20-10-5-8-18-20/h5,8,10,14-15H,3-4,6-7,9,11-13H2,1-2H3,(H,17,21)/t14-,15+/m1/s1
InChIKeyNMYQXSIGSWLIME-CABCVRRESA-N
XLogP2.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-(2-methylcyclohexyl)oxyethyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 56825722
(2R)-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1-pyrazol-1-ylpropan-2-amine
CID 124810591
N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 51948680
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 95291672
1-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]pyrazole-4-carboxamide
CID 51726444
N-[2-(2-methylcyclohexyl)oxyethyl]-2-(5-pyridin-4-ylpyrazol-1-yl)acetamide
CID 71968868
1-methyl-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 95157228
1-methyl-1-(2-pyrazol-1-ylethyl)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 56787636
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(2-methylcyclohexyl)oxyethyl]acetamide
CID 110921438
6-(dimethylamino)-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyridine-3-carboxamide
CID 94131649
1-methyl-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51948671

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea?
The IUPAC name of 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea (CID 95622064) is 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea.
What is the SMILES notation for 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea?
The canonical SMILES for 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea is C[C@@H]1CCCC[C@@H]1OCCNC(=O)N(C)CCn1cccn1.
What is the InChIKey of 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea?
The InChIKey is NMYQXSIGSWLIME-CABCVRRESA-N. The full InChI is InChI=1S/C16H28N4O2/c1-14-6-3-4-7-15(14)22-13-9-17-16(21)19(2)11-12-20-10-5-8-18-20/h5,8,10,14-15H,3-4,6-7,9,11-13H2,1-2H3,(H,17,21)/t14-,15+/m1/s1.
What are the key properties of 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea?
1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea has a molecular weight of 308.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-1-(2-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 95622064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).