1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C19H19Cl2N3O4 — CID 41128760

IUPAC1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1OC
InChIInChI=1S/C19H19Cl2N3O4/c1-27-15-7-6-12(9-16(15)28-2)24-10-11(8-17(24)25)22-19(26)23-14-5-3-4-13(20)18(14)21/h3-7,9,11H,8,10H2,1-2H3,(H2,22,23,26)/t11-/m0/s1
InChIKeyWEUYBWAVPMQPGQ-NSHDSACASA-N
MW424.28 g/mol
LogP3.94
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 41128760) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID41128760
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1OC
InChIInChI=1S/C19H19Cl2N3O4/c1-27-15-7-6-12(9-16(15)28-2)24-10-11(8-17(24)25)22-19(26)23-14-5-3-4-13(20)18(14)21/h3-7,9,11H,8,10H2,1-2H3,(H2,22,23,26)/t11-/m0/s1
InChIKeyWEUYBWAVPMQPGQ-NSHDSACASA-N
XLogP3.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylphenyl)urea
CID 7552485
N-[3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7552572
1-(2,5-dimethoxyphenyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7552547
1-(2,3-dichlorophenyl)-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970048
N-[4-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7244467
1-(3-chloro-2-methylphenyl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215331
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7552490
2-chloro-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-6-fluorobenzamide
CID 7255708
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544528
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
1-(3-chloro-2-methylphenyl)-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970493

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 41128760) is 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1OC.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is WEUYBWAVPMQPGQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-27-15-7-6-12(9-16(15)28-2)24-10-11(8-17(24)25)22-19(26)23-14-5-3-4-13(20)18(14)21/h3-7,9,11H,8,10H2,1-2H3,(H2,22,23,26)/t11-/m0/s1.
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 424.28 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 41128760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).