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

C16H14ClN3O2 — CID 38282945

IUPAC1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H14ClN3O2/c17-13-3-1-2-12(8-13)15(21)10-19-16(22)20-14-6-4-11(9-18)5-7-14/h1-8,15,21H,10H2,(H2,19,20,22)/t15-/m1/s1
InChIKeyDTTXXCUNOZTDBR-OAHLLOKOSA-N
MW315.76 g/mol
LogP3.07
Rot. Bonds4

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

1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea (PubChem CID 38282945) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea
PubChem CID38282945
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H14ClN3O2/c17-13-3-1-2-12(8-13)15(21)10-19-16(22)20-14-6-4-11(9-18)5-7-14/h1-8,15,21H,10H2,(H2,19,20,22)/t15-/m1/s1
InChIKeyDTTXXCUNOZTDBR-OAHLLOKOSA-N
XLogP3.07
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51945011
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
1-(4-acetylphenyl)-3-[2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 42960513
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51944513
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-[4-(difluoromethoxy)phenyl]urea
CID 51944880
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(3,5-dimethoxyphenyl)urea
CID 51944524
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,4-dichlorophenyl)urea
CID 51944288
2-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]acetamide;hydrochloride
CID 119287112
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 51943967
2-[1-(3-chlorophenyl)propylamino]-N-(4-cyanophenyl)acetamide
CID 112841761

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea (CID 38282945) is 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea?
The InChIKey is DTTXXCUNOZTDBR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-13-3-1-2-12(8-13)15(21)10-19-16(22)20-14-6-4-11(9-18)5-7-14/h1-8,15,21H,10H2,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea?
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea has a molecular weight of 315.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 38282945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).