1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea

C21H27IN2O3 — CID 3779879

IUPAC1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1ccc(I)cc1)OCC
InChIInChI=1S/C21H27IN2O3/c1-3-26-20(27-4-2)16-24(15-14-17-8-6-5-7-9-17)21(25)23-19-12-10-18(22)11-13-19/h5-13,20H,3-4,14-16H2,1-2H3,(H,23,25)
InChIKeyYXNCLWJGRDKZSR-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.77
Rot. Bonds10

About 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea

1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea (PubChem CID 3779879) has the molecular formula C21H27IN2O3 and a molecular weight of 482.36 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
PubChem CID3779879
Molecular FormulaC21H27IN2O3
Molecular Weight482.36 g/mol
Exact Mass482.11
IUPAC Name1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1ccc(I)cc1)OCC
InChIInChI=1S/C21H27IN2O3/c1-3-26-20(27-4-2)16-24(15-14-17-8-6-5-7-9-17)21(25)23-19-12-10-18(22)11-13-19/h5-13,20H,3-4,14-16H2,1-2H3,(H,23,25)
InChIKeyYXNCLWJGRDKZSR-UHFFFAOYSA-N
XLogP4.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
CID 3742710
dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
CID 3379705
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222
3-(4-iodophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 47258233
4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
CID 138114228
1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
CID 3780789
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
CID 3765092
3-[acetyl(2-phenylethyl)amino]-N-(4-ethylphenyl)propanamide
CID 113120822
1-benzyl-3-phenyl-1-propylurea
CID 78786424
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea (CID 3779879) is 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea is CCOC(CN(CCc1ccccc1)C(=O)Nc1ccc(I)cc1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea?
The InChIKey is YXNCLWJGRDKZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN2O3/c1-3-26-20(27-4-2)16-24(15-14-17-8-6-5-7-9-17)21(25)23-19-12-10-18(22)11-13-19/h5-13,20H,3-4,14-16H2,1-2H3,(H,23,25).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea?
1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea has a molecular weight of 482.36 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 3779879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).