1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea

C23H33N3O2 — CID 47016753

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea
SMILESCN(C)Cc1ccccc1CNC(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H33N3O2/c1-23(2,3)20-10-12-21(13-11-20)28-15-14-24-22(27)25-16-18-8-6-7-9-19(18)17-26(4)5/h6-13H,14-17H2,1-5H3,(H2,24,25,27)
InChIKeyGIRNEGKRNIKUKS-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.92
Rot. Bonds8

About 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea

1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea (PubChem CID 47016753) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea
PubChem CID47016753
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea
SMILESCN(C)Cc1ccccc1CNC(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H33N3O2/c1-23(2,3)20-10-12-21(13-11-20)28-15-14-24-22(27)25-16-18-8-6-7-9-19(18)17-26(4)5/h6-13H,14-17H2,1-5H3,(H2,24,25,27)
InChIKeyGIRNEGKRNIKUKS-UHFFFAOYSA-N
XLogP3.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-fluoroethyl)urea
CID 122565152
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 110924287
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-[(2-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108897731
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
1-[2-(4-tert-butylphenoxy)ethyl]-3-(1,3-thiazol-5-ylmethyl)urea
CID 166210884
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-chlorophenyl)methyl]urea
CID 112970907
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-fluorophenyl)methyl]urea
CID 112970906

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea (CID 47016753) is 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea is CN(C)Cc1ccccc1CNC(=O)NCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea?
The InChIKey is GIRNEGKRNIKUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-23(2,3)20-10-12-21(13-11-20)28-15-14-24-22(27)25-16-18-8-6-7-9-19(18)17-26(4)5/h6-13H,14-17H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea?
1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea has a molecular weight of 383.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]urea is sourced from PubChem (CID 47016753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).