1-(phenoxymethyl)-3-(4-phenylbutyl)urea

C18H22N2O2 — CID 108889088

IUPAC1-(phenoxymethyl)-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)NCOc1ccccc1
InChIInChI=1S/C18H22N2O2/c21-18(20-15-22-17-12-5-2-6-13-17)19-14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,19,20,21)
InChIKeyVKYNKYAVRXFVNS-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.35
Rot. Bonds8

About 1-(phenoxymethyl)-3-(4-phenylbutyl)urea

1-(phenoxymethyl)-3-(4-phenylbutyl)urea (PubChem CID 108889088) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(phenoxymethyl)-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-(phenoxymethyl)-3-(4-phenylbutyl)urea
PubChem CID108889088
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-(phenoxymethyl)-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)NCOc1ccccc1
InChIInChI=1S/C18H22N2O2/c21-18(20-15-22-17-12-5-2-6-13-17)19-14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,19,20,21)
InChIKeyVKYNKYAVRXFVNS-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea
CID 108890956
1-butyl-3-(phenoxymethyl)urea
CID 108888779
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
8-phenyloctylcarbamic acid
CID 90271205
1-[2-(2-hydroxyethoxy)ethyl]-3-(phenoxymethyl)urea
CID 108888910
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-(2-methoxyethyl)-3-[3-(4-phenylmethoxyphenyl)propyl]urea
CID 110421761
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
1-[(4-chlorophenoxy)methyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108885405

Frequently Asked Questions

What is the IUPAC name of 1-(phenoxymethyl)-3-(4-phenylbutyl)urea?
The IUPAC name of 1-(phenoxymethyl)-3-(4-phenylbutyl)urea (CID 108889088) is 1-(phenoxymethyl)-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-(phenoxymethyl)-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-(phenoxymethyl)-3-(4-phenylbutyl)urea is O=C(NCCCCc1ccccc1)NCOc1ccccc1.
What is the InChIKey of 1-(phenoxymethyl)-3-(4-phenylbutyl)urea?
The InChIKey is VKYNKYAVRXFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-18(20-15-22-17-12-5-2-6-13-17)19-14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,19,20,21).
What are the key properties of 1-(phenoxymethyl)-3-(4-phenylbutyl)urea?
1-(phenoxymethyl)-3-(4-phenylbutyl)urea has a molecular weight of 298.39 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenoxymethyl)-3-(4-phenylbutyl)urea is sourced from PubChem (CID 108889088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).