1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea

C18H30N2O2 — CID 108882694

IUPAC1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
SMILESCCCCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30N2O2/c1-5-6-12-19-17(21)20-13-7-14-22-16-10-8-15(9-11-16)18(2,3)4/h8-11H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyUAROLSMXIOPOCL-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.85
Rot. Bonds8

About 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea

1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea (PubChem CID 108882694) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
PubChem CID108882694
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
SMILESCCCCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30N2O2/c1-5-6-12-19-17(21)20-13-7-14-22-16-10-8-15(9-11-16)18(2,3)4/h8-11H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyUAROLSMXIOPOCL-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.85
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-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-[3-(4-tert-butylphenoxy)propyl]-3-[2-(diethylamino)ethyl]urea
CID 108882809
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea
CID 108882838
N-butyl-4-propoxybenzamide
CID 17142951

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea?
The IUPAC name of 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea (CID 108882694) is 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea?
The canonical SMILES for 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea is CCCCNC(=O)NCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea?
The InChIKey is UAROLSMXIOPOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-5-6-12-19-17(21)20-13-7-14-22-16-10-8-15(9-11-16)18(2,3)4/h8-11H,5-7,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea?
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea has a molecular weight of 306.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea is sourced from PubChem (CID 108882694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).