dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate

C25H32N2O7 — CID 3379705

IUPACdimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C25H32N2O7/c1-5-33-22(34-6-2)17-27(13-12-18-10-8-7-9-11-18)25(30)26-21-15-19(23(28)31-3)14-20(16-21)24(29)32-4/h7-11,14-16,22H,5-6,12-13,17H2,1-4H3,(H,26,30)
InChIKeyWBXYANUNBSTCTF-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.74
Rot. Bonds12

About dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3379705) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
PubChem CID3379705
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Namedimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C25H32N2O7/c1-5-33-22(34-6-2)17-27(13-12-18-10-8-7-9-11-18)25(30)26-21-15-19(23(28)31-3)14-20(16-21)24(29)32-4/h7-11,14-16,22H,5-6,12-13,17H2,1-4H3,(H,26,30)
InChIKeyWBXYANUNBSTCTF-UHFFFAOYSA-N
XLogP3.74
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
CID 3779879
3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
CID 3742710
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
CID 3780789
4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
CID 138114228
methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
CID 113164089
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
CID 3765092
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate (CID 3379705) is dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate is CCOC(CN(CCc1ccccc1)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)OCC.
What is the InChIKey of dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is WBXYANUNBSTCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-5-33-22(34-6-2)17-27(13-12-18-10-8-7-9-11-18)25(30)26-21-15-19(23(28)31-3)14-20(16-21)24(29)32-4/h7-11,14-16,22H,5-6,12-13,17H2,1-4H3,(H,26,30).
What are the key properties of dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3379705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).