3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea

C22H25ClN4O4 — CID 174592485

IUPAC3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(O)NC1O)C2=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,18-20,25,28-29H,8-9,11-12H2,1H3,(H,24,31)
InChIKeyXIRWONLYJGKBKF-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.35
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea

3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (PubChem CID 174592485) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
PubChem CID174592485
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1CN(C1CCC(O)NC1O)C2=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,18-20,25,28-29H,8-9,11-12H2,1H3,(H,24,31)
InChIKeyXIRWONLYJGKBKF-UHFFFAOYSA-N
XLogP2.35
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 123224931
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
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3-(3-chlorophenyl)-1-methyl-1-(piperidin-2-ylmethyl)urea
CID 106629815
3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
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3-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 47172079
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
1-(4-aminocyclohexyl)-3-(3-chlorophenyl)-1-ethylurea
CID 79115256
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
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3-(3-chlorophenyl)-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea (CID 174592485) is 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is CN(Cc1cccc2c1CN(C1CCC(O)NC1O)C2=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
The InChIKey is XIRWONLYJGKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-26(22(31)24-15-6-3-5-14(23)10-15)11-13-4-2-7-16-17(13)12-27(21(16)30)18-8-9-19(28)25-20(18)29/h2-7,10,18-20,25,28-29H,8-9,11-12H2,1H3,(H,24,31).
What are the key properties of 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea?
3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea has a molecular weight of 444.92 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 174592485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).