3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea

C21H23N3O2 — CID 71924791

IUPAC3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea
SMILESCC(NC(=O)N(CC(O)c1ccccc1)C1CC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H23N3O2/c1-15(17-9-7-16(13-22)8-10-17)23-21(26)24(19-11-12-19)14-20(25)18-5-3-2-4-6-18/h2-10,15,19-20,25H,11-12,14H2,1H3,(H,23,26)
InChIKeyXPLOUTRXXSMSFZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.53
Rot. Bonds6

About 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea

3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea (PubChem CID 71924791) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea.

Molecular Properties

Compound Name3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea
PubChem CID71924791
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea
SMILESCC(NC(=O)N(CC(O)c1ccccc1)C1CC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H23N3O2/c1-15(17-9-7-16(13-22)8-10-17)23-21(26)24(19-11-12-19)14-20(25)18-5-3-2-4-6-18/h2-10,15,19-20,25H,11-12,14H2,1H3,(H,23,26)
InChIKeyXPLOUTRXXSMSFZ-UHFFFAOYSA-N
XLogP3.53
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[2-[1-cyclopropylethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 43569122
N-[(1S)-1-(4-cyanophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 33361071
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile
CID 124725716
3-[cyclopropyl-(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60886672
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea?
The IUPAC name of 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea (CID 71924791) is 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea.
What is the SMILES notation for 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea?
The canonical SMILES for 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea is CC(NC(=O)N(CC(O)c1ccccc1)C1CC1)c1ccc(C#N)cc1.
What is the InChIKey of 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea?
The InChIKey is XPLOUTRXXSMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15(17-9-7-16(13-22)8-10-17)23-21(26)24(19-11-12-19)14-20(25)18-5-3-2-4-6-18/h2-10,15,19-20,25H,11-12,14H2,1H3,(H,23,26).
What are the key properties of 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea?
3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea has a molecular weight of 349.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-cyanophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxy-2-phenylethyl)urea is sourced from PubChem (CID 71924791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).