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

C16H13Cl2N3O2 — CID 51945011

IUPAC1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
SMILESN#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C16H13Cl2N3O2/c17-12-3-1-2-10(6-12)15(22)9-20-16(23)21-13-5-4-11(8-19)14(18)7-13/h1-7,15,22H,9H2,(H2,20,21,23)/t15-/m1/s1
InChIKeyNSMRAYMDXPOKJL-OAHLLOKOSA-N
MW350.21 g/mol
LogP3.72
Rot. Bonds4

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

1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea (PubChem CID 51945011) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
PubChem CID51945011
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
SMILESN#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C16H13Cl2N3O2/c17-12-3-1-2-10(6-12)15(22)9-20-16(23)21-13-5-4-11(8-19)14(18)7-13/h1-7,15,22H,9H2,(H2,20,21,23)/t15-/m1/s1
InChIKeyNSMRAYMDXPOKJL-OAHLLOKOSA-N
XLogP3.72
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea
CID 38282945
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51944513
1-(4-acetylphenyl)-3-[2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 42960513
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(3,5-dimethoxyphenyl)urea
CID 51944524
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,4-dichlorophenyl)urea
CID 51944288
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-[4-(difluoromethoxy)phenyl]urea
CID 51944880
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-(3-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116754

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea (CID 51945011) is 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea is N#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea?
The InChIKey is NSMRAYMDXPOKJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c17-12-3-1-2-10(6-12)15(22)9-20-16(23)21-13-5-4-11(8-19)14(18)7-13/h1-7,15,22H,9H2,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea?
1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea has a molecular weight of 350.21 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 51945011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).