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

C20H26N2O2 — CID 112972527

IUPAC1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccc(OCCNC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-16(2)18-9-11-19(12-10-18)24-14-13-21-20(23)22(3)15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,21,23)
InChIKeyXQPRNBMHDFJMTC-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.03
Rot. Bonds7

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

1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea (PubChem CID 112972527) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
PubChem CID112972527
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccc(OCCNC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-16(2)18-9-11-19(12-10-18)24-14-13-21-20(23)22(3)15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,21,23)
InChIKeyXQPRNBMHDFJMTC-UHFFFAOYSA-N
XLogP4.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]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-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
CID 112971158
1-benzyl-3-[4-(4-fluorophenoxy)butyl]-1-methylurea
CID 33403769
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320
1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
2-hydroxy-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 94687173
2-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100328
3-[4-(4-chlorophenoxy)butyl]-1-methyl-1-[(4-methylphenyl)methyl]urea
CID 24612678
2-amino-2-phenyl-N-[2-(4-propan-2-ylphenoxy)ethyl]propanamide;hydrochloride
CID 120589403

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea (CID 112972527) is 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea is CC(C)c1ccc(OCCNC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is XQPRNBMHDFJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-16(2)18-9-11-19(12-10-18)24-14-13-21-20(23)22(3)15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,21,23).
What are the key properties of 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 326.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 112972527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).