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

C18H19N3O2 — CID 95969459

IUPAC1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESC[C@H](NC(=O)N[C@H](CO)c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C18H19N3O2/c1-13(16-9-5-6-14(10-16)11-19)20-18(23)21-17(12-22)15-7-3-2-4-8-15/h2-10,13,17,22H,12H2,1H3,(H2,20,21,23)/t13-,17+/m0/s1
InChIKeyUHOZECQOEDMEQU-SUMWQHHRSA-N
MW309.37 g/mol
LogP2.65
Rot. Bonds5

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

1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea (PubChem CID 95969459) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
PubChem CID95969459
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESC[C@H](NC(=O)N[C@H](CO)c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C18H19N3O2/c1-13(16-9-5-6-14(10-16)11-19)20-18(23)21-17(12-22)15-7-3-2-4-8-15/h2-10,13,17,22H,12H2,1H3,(H2,20,21,23)/t13-,17+/m0/s1
InChIKeyUHOZECQOEDMEQU-SUMWQHHRSA-N
XLogP2.65
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
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)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97326681
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97086720
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
1-[1-(2,3-difluorophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75517893
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895795
3-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837026
2-(4-cyanophenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931128
1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 129375104
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 75517861

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The IUPAC name of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea (CID 95969459) is 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea is C[C@H](NC(=O)N[C@H](CO)c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The InChIKey is UHOZECQOEDMEQU-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13(16-9-5-6-14(10-16)11-19)20-18(23)21-17(12-22)15-7-3-2-4-8-15/h2-10,13,17,22H,12H2,1H3,(H2,20,21,23)/t13-,17+/m0/s1.
What are the key properties of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea has a molecular weight of 309.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea is sourced from PubChem (CID 95969459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).