1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea

C22H30N2O2 — CID 108878945

IUPAC1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)NCCCCc1ccccc1)Oc1ccccc1C(C)C
InChIInChI=1S/C22H30N2O2/c1-17(2)20-14-7-8-15-21(20)26-18(3)24-22(25)23-16-10-9-13-19-11-5-4-6-12-19/h4-8,11-12,14-15,17-18H,9-10,13,16H2,1-3H3,(H2,23,24,25)
InChIKeyMTHASFJFWGISBK-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.86
Rot. Bonds9

About 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea

1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea (PubChem CID 108878945) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
PubChem CID108878945
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)NCCCCc1ccccc1)Oc1ccccc1C(C)C
InChIInChI=1S/C22H30N2O2/c1-17(2)20-14-7-8-15-21(20)26-18(3)24-22(25)23-16-10-9-13-19-11-5-4-6-12-19/h4-8,11-12,14-15,17-18H,9-10,13,16H2,1-3H3,(H2,23,24,25)
InChIKeyMTHASFJFWGISBK-UHFFFAOYSA-N
XLogP4.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.86
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-[2-(3-fluorophenyl)ethyl]-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878931
1-[1-(2-propan-2-ylphenoxy)ethyl]-3-prop-2-enylurea
CID 108878787
1-[(4-fluorophenyl)methyl]-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878836
1-[(4-bromophenyl)methyl]-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878923
N-[3-(4-chlorophenyl)propyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 43916344
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671
1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea
CID 74636274
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
2-(2-propan-2-ylphenoxy)-N-[8-[[2-(2-propan-2-ylphenoxy)acetyl]amino]octyl]acetamide
CID 17233327
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
1-(2-methyl-6-propan-2-ylphenyl)-3-(3-phenylpropyl)urea
CID 108990495
1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36520752

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea (CID 108878945) is 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea is CC(NC(=O)NCCCCc1ccccc1)Oc1ccccc1C(C)C.
What is the InChIKey of 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is MTHASFJFWGISBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-17(2)20-14-7-8-15-21(20)26-18(3)24-22(25)23-16-10-9-13-19-11-5-4-6-12-19/h4-8,11-12,14-15,17-18H,9-10,13,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 354.49 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 108878945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).