1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea

C17H16ClN3O2 — CID 111450482

IUPAC1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
SMILESN#Cc1ccc(CNC(=O)NCC(O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c18-15-4-2-1-3-14(15)16(22)11-21-17(23)20-10-13-7-5-12(9-19)6-8-13/h1-8,16,22H,10-11H2,(H2,20,21,23)
InChIKeyGJRZZLNKHMBGRF-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.74
Rot. Bonds5

About 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea

1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea (PubChem CID 111450482) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
PubChem CID111450482
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
SMILESN#Cc1ccc(CNC(=O)NCC(O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c18-15-4-2-1-3-14(15)16(22)11-21-17(23)20-10-13-7-5-12(9-19)6-8-13/h1-8,16,22H,10-11H2,(H2,20,21,23)
InChIKeyGJRZZLNKHMBGRF-UHFFFAOYSA-N
XLogP2.74
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-(4-cyanoanilino)acetamide
CID 111450979
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2-naphthalen-1-ylethyl)urea
CID 90497488
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(2-methylphenyl)methyl]urea
CID 111454036
1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea
CID 86793254
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355701
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 46587432
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[2-[di(propan-2-yl)amino]ethyl]urea
CID 111453913
1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea
CID 100727077
1-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-3-[(4-fluorophenyl)methyl]urea
CID 99876265

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea (CID 111450482) is 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea is N#Cc1ccc(CNC(=O)NCC(O)c2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea?
The InChIKey is GJRZZLNKHMBGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-15-4-2-1-3-14(15)16(22)11-21-17(23)20-10-13-7-5-12(9-19)6-8-13/h1-8,16,22H,10-11H2,(H2,20,21,23).
What are the key properties of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea?
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea has a molecular weight of 329.79 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea is sourced from PubChem (CID 111450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).