1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea

C27H40N2O3 — CID 4687222

IUPAC1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C)OCC
InChIInChI=1S/C27H40N2O3/c1-7-31-25(32-8-2)19-29(18-17-22-13-10-9-11-14-22)27(30)28-26-23(20(3)4)15-12-16-24(26)21(5)6/h9-16,20-21,25H,7-8,17-19H2,1-6H3,(H,28,30)
InChIKeyWUIMXXFYIVRREH-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.41
Rot. Bonds12

About 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea

1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea (PubChem CID 4687222) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
PubChem CID4687222
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C)OCC
InChIInChI=1S/C27H40N2O3/c1-7-31-25(32-8-2)19-29(18-17-22-13-10-9-11-14-22)27(30)28-26-23(20(3)4)15-12-16-24(26)21(5)6/h9-16,20-21,25H,7-8,17-19H2,1-6H3,(H,28,30)
InChIKeyWUIMXXFYIVRREH-UHFFFAOYSA-N
XLogP6.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
CID 3379705
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
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42700280
3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
CID 3765092
1-ethyl-3-(2-ethyl-6-propan-2-ylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 23988043
N'-benzyl-N-[2,6-di(propan-2-yl)phenyl]-N'-propan-2-ylpropanediamide
CID 11223159
2-[benzyl(ethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8541792

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea (CID 4687222) is 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea is CCOC(CN(CCc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea?
The InChIKey is WUIMXXFYIVRREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-7-31-25(32-8-2)19-29(18-17-22-13-10-9-11-14-22)27(30)28-26-23(20(3)4)15-12-16-24(26)21(5)6/h9-16,20-21,25H,7-8,17-19H2,1-6H3,(H,28,30).
What are the key properties of 1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea?
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea has a molecular weight of 440.63 g/mol, XLogP of 6.41, 12 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-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 4687222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).