1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea

C19H29N3O5 — CID 110418747

IUPAC1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C19H29N3O5/c1-25-9-7-20-19(24)21-12-15-11-18(23)22(13-15)8-6-14-4-5-16(26-2)17(10-14)27-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H2,20,21,24)
InChIKeySZTDOHRNHSNCME-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.04
Rot. Bonds10

About 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea

1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea (PubChem CID 110418747) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea
PubChem CID110418747
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C19H29N3O5/c1-25-9-7-20-19(24)21-12-15-11-18(23)22(13-15)8-6-14-4-5-16(26-2)17(10-14)27-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H2,20,21,24)
InChIKeySZTDOHRNHSNCME-UHFFFAOYSA-N
XLogP1.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 110421276
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 110420777
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 110420802
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]oxolane-2-carboxamide
CID 110603216
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110420810
4-(aminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 52988220
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea (CID 110418747) is 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea?
The InChIKey is SZTDOHRNHSNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-25-9-7-20-19(24)21-12-15-11-18(23)22(13-15)8-6-14-4-5-16(26-2)17(10-14)27-3/h4-5,10,15H,6-9,11-13H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea?
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea has a molecular weight of 379.46 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 110418747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).