1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

C16H26N2O2 — CID 112974246

IUPAC1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCC(C)C)c1C
InChIInChI=1S/C16H26N2O2/c1-11(2)10-18-16(19)17-8-9-20-15-13(4)7-6-12(3)14(15)5/h6-7,11H,8-10H2,1-5H3,(H2,17,18,19)
InChIKeyMFGKZZOKFHNPOH-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.95
Rot. Bonds6

About 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974246) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974246
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCC(C)C)c1C
InChIInChI=1S/C16H26N2O2/c1-11(2)10-18-16(19)17-8-9-20-15-13(4)7-6-12(3)14(15)5/h6-7,11H,8-10H2,1-5H3,(H2,17,18,19)
InChIKeyMFGKZZOKFHNPOH-UHFFFAOYSA-N
XLogP2.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
CID 108881582
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
1-[2-(dimethylamino)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974258
1-[(2-methylphenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974267
1-cyclopropyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974243
1-[(4-fluorophenyl)methyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974273
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111454636
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974257
N-[3-[2-(2,3,6-trimethylphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112974359
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974246) is 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)NCC(C)C)c1C.
What is the InChIKey of 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is MFGKZZOKFHNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)10-18-16(19)17-8-9-20-15-13(4)7-6-12(3)14(15)5/h6-7,11H,8-10H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea has a molecular weight of 278.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).