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

C19H32N2O2 — CID 108881373

IUPAC1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCc1ccc(OCCCNC(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C19H32N2O2/c1-15-8-10-16(11-9-15)23-13-7-12-20-17(22)21-19(5,6)14-18(2,3)4/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22)
InChIKeyQAMHJOQMFGBDQA-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.28
Rot. Bonds7

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

1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108881373) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108881373
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCc1ccc(OCCCNC(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C19H32N2O2/c1-15-8-10-16(11-9-15)23-13-7-12-20-17(22)21-19(5,6)14-18(2,3)4/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22)
InChIKeyQAMHJOQMFGBDQA-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.28
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-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881485
1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108892984
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
1-ethyl-3-[2-(4-methylphenoxy)ethyl]urea
CID 47103272
2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
CID 108881262
1-(2-methoxyphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881211
N-[2-(4-methylphenoxy)ethyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174747
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881416
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108881373) is 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea is Cc1ccc(OCCCNC(=O)NC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is QAMHJOQMFGBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-15-8-10-16(11-9-15)23-13-7-12-20-17(22)21-19(5,6)14-18(2,3)4/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 320.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108881373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).