1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C21H25N3O4 — CID 40913389

IUPAC1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-14-4-7-17(8-5-14)24-13-15(10-20(24)25)12-22-21(26)23-16-6-9-18(27-2)19(11-16)28-3/h4-9,11,15H,10,12-13H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyIXFYULPWIQCQIA-HNNXBMFYSA-N
MW383.45 g/mol
LogP3.19
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 40913389) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID40913389
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-14-4-7-17(8-5-14)24-13-15(10-20(24)25)12-22-21(26)23-16-6-9-18(27-2)19(11-16)28-3/h4-9,11,15H,10,12-13H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyIXFYULPWIQCQIA-HNNXBMFYSA-N
XLogP3.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919922
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
2-(3,4-dimethoxyphenyl)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919044
1-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 40913151
1-(3-methylphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920185
1-(4-ethoxyphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920193
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913422
1-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40912872
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
1-[4-(dimethylsulfamoyl)phenyl]-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920224
1-(4-methoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919921
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 40913389) is 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is COc1ccc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is IXFYULPWIQCQIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-4-7-17(8-5-14)24-13-15(10-20(24)25)12-22-21(26)23-16-6-9-18(27-2)19(11-16)28-3/h4-9,11,15H,10,12-13H2,1-3H3,(H2,22,23,26)/t15-/m0/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 383.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 40913389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).