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

C22H27N3O3 — CID 3742710

IUPAC3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1ccc(C#N)cc1)OCC
InChIInChI=1S/C22H27N3O3/c1-3-27-21(28-4-2)17-25(15-14-18-8-6-5-7-9-18)22(26)24-20-12-10-19(16-23)11-13-20/h5-13,21H,3-4,14-15,17H2,1-2H3,(H,24,26)
InChIKeySPKZEDTYHSSMKM-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.03
Rot. Bonds10

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

3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea (PubChem CID 3742710) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
PubChem CID3742710
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
SMILESCCOC(CN(CCc1ccccc1)C(=O)Nc1ccc(C#N)cc1)OCC
InChIInChI=1S/C22H27N3O3/c1-3-27-21(28-4-2)17-25(15-14-18-8-6-5-7-9-18)22(26)24-20-12-10-19(16-23)11-13-20/h5-13,21H,3-4,14-15,17H2,1-2H3,(H,24,26)
InChIKeySPKZEDTYHSSMKM-UHFFFAOYSA-N
XLogP4.03
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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-cyanophenyl)-1-ethyl-1-(2-pyridin-2-ylethyl)urea
CID 23994401
1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
CID 3780789
2-[acetyl(3-phenylpropyl)amino]-N-(4-cyanophenyl)acetamide
CID 113165933
3-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 28792972
N-(4-cyanophenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 113151892
4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
CID 138114228
1-(2,2-diethoxyethyl)-1-methyl-3-(4-phenoxyphenyl)urea
CID 23451795
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea?
The IUPAC name of 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea (CID 3742710) is 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea is CCOC(CN(CCc1ccccc1)C(=O)Nc1ccc(C#N)cc1)OCC.
What is the InChIKey of 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea?
The InChIKey is SPKZEDTYHSSMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-27-21(28-4-2)17-25(15-14-18-8-6-5-7-9-18)22(26)24-20-12-10-19(16-23)11-13-20/h5-13,21H,3-4,14-15,17H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea?
3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea has a molecular weight of 381.48 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 3742710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).