1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea

C22H26N2O2 — CID 112825382

IUPAC1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCOCCN(CC(C)C)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O2/c1-18(2)17-24(14-15-26-3)22(25)23-21-11-7-10-20(16-21)13-12-19-8-5-4-6-9-19/h4-11,16,18H,14-15,17H2,1-3H3,(H,23,25)
InChIKeyYDQLPMLEGLUZLF-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.22
Rot. Bonds6

About 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea

1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825382) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825382
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCOCCN(CC(C)C)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O2/c1-18(2)17-24(14-15-26-3)22(25)23-21-11-7-10-20(16-21)13-12-19-8-5-4-6-9-19/h4-11,16,18H,14-15,17H2,1-3H3,(H,23,25)
InChIKeyYDQLPMLEGLUZLF-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
3-[3-(1-aminoethyl)phenyl]-1,1-bis(2-methoxyethyl)urea
CID 61418847
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472
1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112838325
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825452
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 78853346
3-[bis(2-methoxyethyl)carbamoylamino]-N,N-dimethylbenzamide
CID 48744646
[3-[bis(2-methoxyethyl)carbamoylamino]phenyl] acetate
CID 108865269
1,1-bis(2-methoxyethyl)-3-(4-phenylphenyl)urea
CID 108867129
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 63286808

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825382) is 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea is COCCN(CC(C)C)C(=O)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is YDQLPMLEGLUZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-18(2)17-24(14-15-26-3)22(25)23-21-11-7-10-20(16-21)13-12-19-8-5-4-6-9-19/h4-11,16,18H,14-15,17H2,1-3H3,(H,23,25).
What are the key properties of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 350.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).