3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea

C20H30N2O3 — CID 86783814

IUPAC3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(C)C(=O)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C20H30N2O3/c1-15(2)13-22(4)19(23)21-14-20(8-10-25-11-9-20)17-12-16(3)6-7-18(17)24-5/h6-7,12H,1,8-11,13-14H2,2-5H3,(H,21,23)
InChIKeyAGJHBMXQYIQGTD-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.27
Rot. Bonds6

About 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea

3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea (PubChem CID 86783814) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
PubChem CID86783814
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(C)C(=O)NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C20H30N2O3/c1-15(2)13-22(4)19(23)21-14-20(8-10-25-11-9-20)17-12-16(3)6-7-18(17)24-5/h6-7,12H,1,8-11,13-14H2,2-5H3,(H,21,23)
InChIKeyAGJHBMXQYIQGTD-UHFFFAOYSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-amino-N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124686138
N-[2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-oxoethyl]thiophene-3-carboxamide
CID 56581671
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042
5-ethyl-2-hydroxy-N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]benzamide
CID 56581644
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine
CID 111307864
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
(2R)-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-(methylcarbamoyl)propanamide
CID 52503767
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 56548263
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442975
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-amine
CID 133272789

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
The IUPAC name of 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea (CID 86783814) is 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
The canonical SMILES for 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea is C=C(C)CN(C)C(=O)NCC1(c2cc(C)ccc2OC)CCOCC1.
What is the InChIKey of 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
The InChIKey is AGJHBMXQYIQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)13-22(4)19(23)21-14-20(8-10-25-11-9-20)17-12-16(3)6-7-18(17)24-5/h6-7,12H,1,8-11,13-14H2,2-5H3,(H,21,23).
What are the key properties of 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea?
3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea has a molecular weight of 346.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 86783814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).