1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea

C18H28N2O2 — CID 112973665

IUPAC1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)NC2CCCCCC2)c(C)c1
InChIInChI=1S/C18H28N2O2/c1-14-9-10-17(15(2)13-14)22-12-11-19-18(21)20-16-7-5-3-4-6-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyPWBQTYGYTYVIHL-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.70
Rot. Bonds5

About 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea

1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea (PubChem CID 112973665) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
PubChem CID112973665
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)NC2CCCCCC2)c(C)c1
InChIInChI=1S/C18H28N2O2/c1-14-9-10-17(15(2)13-14)22-12-11-19-18(21)20-16-7-5-3-4-6-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyPWBQTYGYTYVIHL-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.70
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-cycloheptyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969798
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-cyclopentylurea
CID 112976796
1-[2-(5-chloro-2-methylphenoxy)ethyl]-3-cyclohexylurea
CID 70796637
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
N-(cyclohexylcarbamoyl)-2-(2,4-dimethylphenoxy)acetamide
CID 7706804
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973607
2-(cyclohexylcarbamoylamino)-N-(2,4-dimethylphenyl)acetamide
CID 112996389

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea (CID 112973665) is 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea is Cc1ccc(OCCNC(=O)NC2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
The InChIKey is PWBQTYGYTYVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-9-10-17(15(2)13-14)22-12-11-19-18(21)20-16-7-5-3-4-6-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea has a molecular weight of 304.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112973665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).