3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea

C18H28N2O4 — CID 113095856

IUPAC3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CN(C)C(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H28N2O4/c1-20(18(21)19-14-8-6-5-7-9-14)12-13-10-15(22-2)17(24-4)16(11-13)23-3/h10-11,14H,5-9,12H2,1-4H3,(H,19,21)
InChIKeyVUFFQRRUSONZOM-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.19
Rot. Bonds6

About 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea

3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea (PubChem CID 113095856) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
PubChem CID113095856
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CN(C)C(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H28N2O4/c1-20(18(21)19-14-8-6-5-7-9-14)12-13-10-15(22-2)17(24-4)16(11-13)23-3/h10-11,14H,5-9,12H2,1-4H3,(H,19,21)
InChIKeyVUFFQRRUSONZOM-UHFFFAOYSA-N
XLogP3.19
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095862
1,3-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 115169295
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
CID 146087686
N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide
CID 12004841
N-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexanecarboxamide
CID 113095892
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
2-[acetyl(benzyl)amino]-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3216570
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
CID 1358989
3-cyclohexyl-1-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 110287969
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea (CID 113095856) is 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea is COc1cc(CN(C)C(=O)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea?
The InChIKey is VUFFQRRUSONZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-20(18(21)19-14-8-6-5-7-9-14)12-13-10-15(22-2)17(24-4)16(11-13)23-3/h10-11,14H,5-9,12H2,1-4H3,(H,19,21).
What are the key properties of 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea?
3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea has a molecular weight of 336.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 113095856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).