1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane

C21H26ClN3O3 — CID 167508071

IUPAC1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
SMILESCC.CN1Cc2cc(CNC(=O)Nc3ccc(CCO)c(Cl)c3)ccc2C1=O
InChIInChI=1S/C19H20ClN3O3.C2H6/c1-23-11-14-8-12(2-5-16(14)18(23)25)10-21-19(26)22-15-4-3-13(6-7-24)17(20)9-15;1-2/h2-5,8-9,24H,6-7,10-11H2,1H3,(H2,21,22,26);1-2H3
InChIKeyFNGRAUUPXRJCEO-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.81
Rot. Bonds5

About 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane

1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane (PubChem CID 167508071) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane.

Molecular Properties

Compound Name1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
PubChem CID167508071
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
SMILESCC.CN1Cc2cc(CNC(=O)Nc3ccc(CCO)c(Cl)c3)ccc2C1=O
InChIInChI=1S/C19H20ClN3O3.C2H6/c1-23-11-14-8-12(2-5-16(14)18(23)25)10-21-19(26)22-15-4-3-13(6-7-24)17(20)9-15;1-2/h2-5,8-9,24H,6-7,10-11H2,1H3,(H2,21,22,26);1-2H3
InChIKeyFNGRAUUPXRJCEO-UHFFFAOYSA-N
XLogP3.81
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
CID 167507938
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
CID 176736921
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 171364370
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435
1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
CID 171851978
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-4-yl]methyl]urea;1-[(3-chloro-4-methylphenyl)methyl]-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 161266045
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 166154400

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane?
The IUPAC name of 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane (CID 167508071) is 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane.
What is the SMILES notation for 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane?
The canonical SMILES for 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane is CC.CN1Cc2cc(CNC(=O)Nc3ccc(CCO)c(Cl)c3)ccc2C1=O.
What is the InChIKey of 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane?
The InChIKey is FNGRAUUPXRJCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C2H6/c1-23-11-14-8-12(2-5-16(14)18(23)25)10-21-19(26)22-15-4-3-13(6-7-24)17(20)9-15;1-2/h2-5,8-9,24H,6-7,10-11H2,1H3,(H2,21,22,26);1-2H3.
What are the key properties of 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane?
1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane has a molecular weight of 403.91 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane is sourced from PubChem (CID 167508071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).