1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea

C26H29ClN4O4 — CID 166148789

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea
SMILESCc1ccc(NC(=O)NC(c2ccc3c(c2)CN(C2CCC(=O)N(C)C2=O)C3=O)C(C)C)cc1Cl
InChIInChI=1S/C26H29ClN4O4/c1-14(2)23(29-26(35)28-18-7-5-15(3)20(27)12-18)16-6-8-19-17(11-16)13-31(24(19)33)21-9-10-22(32)30(4)25(21)34/h5-8,11-12,14,21,23H,9-10,13H2,1-4H3,(H2,28,29,35)
InChIKeyXQVKYOBNVUVNCW-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.27
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea (PubChem CID 166148789) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea
PubChem CID166148789
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea
SMILESCc1ccc(NC(=O)NC(c2ccc3c(c2)CN(C2CCC(=O)N(C)C2=O)C3=O)C(C)C)cc1Cl
InChIInChI=1S/C26H29ClN4O4/c1-14(2)23(29-26(35)28-18-7-5-15(3)20(27)12-18)16-6-8-19-17(11-16)13-31(24(19)33)21-9-10-22(32)30(4)25(21)34/h5-8,11-12,14,21,23H,9-10,13H2,1-4H3,(H2,28,29,35)
InChIKeyXQVKYOBNVUVNCW-UHFFFAOYSA-N
XLogP4.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea with MolForge

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Related Compounds

[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 46199175
1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170278341
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-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 171781298
2-(azetidin-3-ylmethoxy)-N-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]benzamide
CID 167441368
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
1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
CID 157208119
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
N-[2-[(3S)-1-fluoro-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]pyrimidine-4-carboxamide
CID 174375109
1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313168

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea (CID 166148789) is 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea is Cc1ccc(NC(=O)NC(c2ccc3c(c2)CN(C2CCC(=O)N(C)C2=O)C3=O)C(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea?
The InChIKey is XQVKYOBNVUVNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-14(2)23(29-26(35)28-18-7-5-15(3)20(27)12-18)16-6-8-19-17(11-16)13-31(24(19)33)21-9-10-22(32)30(4)25(21)34/h5-8,11-12,14,21,23H,9-10,13H2,1-4H3,(H2,28,29,35).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea has a molecular weight of 497.00 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea is sourced from PubChem (CID 166148789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).