1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea

C20H26N2O3 — CID 108890956

IUPAC1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea
SMILESCCOc1ccc(OCNC(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O3/c1-2-24-18-11-13-19(14-12-18)25-16-22-20(23)21-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,2,6-7,10,15-16H2,1H3,(H2,21,22,23)
InChIKeyICNIWRCWCCLLDR-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.74
Rot. Bonds10

About 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea

1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea (PubChem CID 108890956) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea
PubChem CID108890956
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea
SMILESCCOc1ccc(OCNC(=O)NCCCCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O3/c1-2-24-18-11-13-19(14-12-18)25-16-22-20(23)21-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,2,6-7,10,15-16H2,1H3,(H2,21,22,23)
InChIKeyICNIWRCWCCLLDR-UHFFFAOYSA-N
XLogP3.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(phenoxymethyl)-3-(4-phenylbutyl)urea
CID 108889088
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
CID 108890677
1-butyl-3-(phenoxymethyl)urea
CID 108888779
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671
1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890702
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-(2-methoxyethyl)-3-[3-(4-phenylmethoxyphenyl)propyl]urea
CID 110421761
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea (CID 108890956) is 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea is CCOc1ccc(OCNC(=O)NCCCCc2ccccc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea?
The InChIKey is ICNIWRCWCCLLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-24-18-11-13-19(14-12-18)25-16-22-20(23)21-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14H,2,6-7,10,15-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea?
1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea has a molecular weight of 342.44 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 108890956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).