1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea

C20H34N2O3 — CID 108877525

IUPAC1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
SMILESCCCCOCCCNC(=O)NCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C20H34N2O3/c1-6-7-12-24-13-8-11-21-19(23)22-15-25-18-10-9-16(2)14-17(18)20(3,4)5/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyVUARXPZICJOABP-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.13
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea

1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea (PubChem CID 108877525) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
PubChem CID108877525
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
SMILESCCCCOCCCNC(=O)NCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C20H34N2O3/c1-6-7-12-24-13-8-11-21-19(23)22-15-25-18-10-9-16(2)14-17(18)20(3,4)5/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyVUARXPZICJOABP-UHFFFAOYSA-N
XLogP4.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.13
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'}

Analyze 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
CID 108877547
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea (CID 108877525) is 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea is CCCCOCCCNC(=O)NCOc1ccc(C)cc1C(C)(C)C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
The InChIKey is VUARXPZICJOABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-6-7-12-24-13-8-11-21-19(23)22-15-25-18-10-9-16(2)14-17(18)20(3,4)5/h9-10,14H,6-8,11-13,15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea?
1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea has a molecular weight of 350.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108877525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).