1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C17H28N2O2 — CID 108892984

IUPAC1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCc1ccc(OCNC(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-13-7-9-14(10-8-13)21-12-18-15(20)19-17(5,6)11-16(2,3)4/h7-10H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeyNMFMRMFBJPORRR-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds5

About 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108892984) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108892984
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCc1ccc(OCNC(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-13-7-9-14(10-8-13)21-12-18-15(20)19-17(5,6)11-16(2,3)4/h7-10H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeyNMFMRMFBJPORRR-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108881373
ethyl 2-[(4-methylphenoxy)methylcarbamoylamino]acetate
CID 108893109
1-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881485
1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892893
1-[(4-methylphenoxy)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 108892885
1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892792
tert-butyl 4-[(4-methylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108893156
1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108893138
1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108878533
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-[2-(4-fluorophenyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893063
N-(2-methylbutan-2-yl)-2-(4-methylphenoxy)acetamide
CID 50944675

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108892984) is 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is Cc1ccc(OCNC(=O)NC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is NMFMRMFBJPORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13-7-9-14(10-8-13)21-12-18-15(20)19-17(5,6)11-16(2,3)4/h7-10H,11-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108892984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).