1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea

C22H27N3O3 — CID 74246414

IUPAC1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea
SMILESCc1ccccc1OCC(C)NC(=O)Nc1ccc(C)c(N2CCCC2=O)c1
InChIInChI=1S/C22H27N3O3/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(27)23-17(3)14-28-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,27)
InChIKeyKSLLIIRAQXXEBT-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea (PubChem CID 74246414) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea
PubChem CID74246414
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea
SMILESCc1ccccc1OCC(C)NC(=O)Nc1ccc(C)c(N2CCCC2=O)c1
InChIInChI=1S/C22H27N3O3/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(27)23-17(3)14-28-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,27)
InChIKeyKSLLIIRAQXXEBT-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 133154725
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100707376
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 125163751
1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95283473
[2-[[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]phenyl] acetate
CID 7686963
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 7686974
[2-[[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl]phenyl] acetate
CID 7687744
2,2-dimethyl-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 7687770
N-[(2-chlorophenyl)methyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584450
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679517

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea?
The IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea (CID 74246414) is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea.
What is the SMILES notation for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea?
The canonical SMILES for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea is Cc1ccccc1OCC(C)NC(=O)Nc1ccc(C)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea?
The InChIKey is KSLLIIRAQXXEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(27)23-17(3)14-28-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea?
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea has a molecular weight of 381.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea is sourced from PubChem (CID 74246414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).