1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C18H27N3O4 — CID 108876809

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCOc1ccc(C(C)NC(=O)NC2CC(=O)N(C(C)C)C2)cc1OC
InChIInChI=1S/C18H27N3O4/c1-11(2)21-10-14(9-17(21)22)20-18(23)19-12(3)13-6-7-15(24-4)16(8-13)25-5/h6-8,11-12,14H,9-10H2,1-5H3,(H2,19,20,23)
InChIKeyCUKWHVVAZDBHCH-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.07
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108876809) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108876809
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCOc1ccc(C(C)NC(=O)NC2CC(=O)N(C(C)C)C2)cc1OC
InChIInChI=1S/C18H27N3O4/c1-11(2)21-10-14(9-17(21)22)20-18(23)19-12(3)13-6-7-15(24-4)16(8-13)25-5/h6-8,11-12,14H,9-10H2,1-5H3,(H2,19,20,23)
InChIKeyCUKWHVVAZDBHCH-UHFFFAOYSA-N
XLogP2.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95774874
1-(3,4-dimethoxyphenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875635
1-(3-methoxyphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876863
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 18572761
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108788294
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
2-(4-methoxyphenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736682
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(2R)-4-phenylbutan-2-yl]urea
CID 7552478
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 71924034
1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-(3,5-dichlorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876978

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108876809) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is COc1ccc(C(C)NC(=O)NC2CC(=O)N(C(C)C)C2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is CUKWHVVAZDBHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)21-10-14(9-17(21)22)20-18(23)19-12(3)13-6-7-15(24-4)16(8-13)25-5/h6-8,11-12,14H,9-10H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 349.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).