1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea

C17H28N2O2 — CID 108879595

IUPAC1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)N(CC)C(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-6-8-14-9-11-15(12-10-14)21-13-18-16(20)19(7-2)17(3,4)5/h9-12H,6-8,13H2,1-5H3,(H,18,20)
InChIKeyKOXBOUGYUWGTOV-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.81
Rot. Bonds6

About 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea

1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea (PubChem CID 108879595) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea
PubChem CID108879595
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)N(CC)C(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-6-8-14-9-11-15(12-10-14)21-13-18-16(20)19(7-2)17(3,4)5/h9-12H,6-8,13H2,1-5H3,(H,18,20)
InChIKeyKOXBOUGYUWGTOV-UHFFFAOYSA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)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-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea
CID 108879554
1-(4-aminophenyl)-1-phenyl-3-[(4-propylphenoxy)methyl]urea
CID 108879522
1-prop-2-enyl-3-[(4-propylphenoxy)methyl]urea
CID 108879533
1-(5-methyl-2-pyridinyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879684
1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879692
methyl 2-(4-propylphenoxy)acetate
CID 19911850
1-(3,4-dimethylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879503
1-(4-cyanophenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879472
1-(3-methylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879448
1-[(3-methylphenyl)methyl]-3-[(4-propylphenoxy)methyl]urea
CID 108879664
2-amino-N-[(4-propylphenoxy)methylcarbamoyl]benzamide
CID 108879563
1-methyl-3-[2-(4-propylphenoxy)ethyl]urea
CID 70468541

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea?
The IUPAC name of 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea (CID 108879595) is 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea.
What is the SMILES notation for 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea?
The canonical SMILES for 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea is CCCc1ccc(OCNC(=O)N(CC)C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea?
The InChIKey is KOXBOUGYUWGTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-8-14-9-11-15(12-10-14)21-13-18-16(20)19(7-2)17(3,4)5/h9-12H,6-8,13H2,1-5H3,(H,18,20).
What are the key properties of 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea?
1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea has a molecular weight of 292.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea is sourced from PubChem (CID 108879595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).