3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea

C21H28N2O4 — CID 44543381

IUPAC3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea
SMILESCCOC(CN(OCc1ccccc1)C(=O)NCc1ccccc1)OCC
InChIInChI=1S/C21H28N2O4/c1-3-25-20(26-4-2)16-23(27-17-19-13-9-6-10-14-19)21(24)22-15-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3,(H,22,24)
InChIKeyDYBCVEJYZSMBKO-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.73
Rot. Bonds11

About 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea

3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea (PubChem CID 44543381) has the molecular formula C21H28N2O4 and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea.

Molecular Properties

Compound Name3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea
PubChem CID44543381
Molecular FormulaC21H28N2O4
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea
SMILESCCOC(CN(OCc1ccccc1)C(=O)NCc1ccccc1)OCC
InChIInChI=1S/C21H28N2O4/c1-3-25-20(26-4-2)16-23(27-17-19-13-9-6-10-14-19)21(24)22-15-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3,(H,22,24)
InChIKeyDYBCVEJYZSMBKO-UHFFFAOYSA-N
XLogP3.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-hydroxy-1-methylurea
CID 22900753
2-[acetyl(ethoxy)amino]-N-benzylacetamide
CID 19029213
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
2-ethoxy-2-phenylmethoxyethanol
CID 57263714
benzene;ethyl N-benzylcarbamate
CID 67715166
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
ethyl N-(2-phenylethyl)-N-phenylmethoxycarbamate
CID 125470333
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylmethoxypropanamide
CID 39943771
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea?
The IUPAC name of 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea (CID 44543381) is 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea.
What is the SMILES notation for 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea?
The canonical SMILES for 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea is CCOC(CN(OCc1ccccc1)C(=O)NCc1ccccc1)OCC.
What is the InChIKey of 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea?
The InChIKey is DYBCVEJYZSMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-25-20(26-4-2)16-23(27-17-19-13-9-6-10-14-19)21(24)22-15-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3,(H,22,24).
What are the key properties of 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea?
3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea has a molecular weight of 372.46 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea is sourced from PubChem (CID 44543381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).