1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C17H25N3O6 — CID 7244411

IUPAC1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@H](NC(=O)NCC(OC)OC)CC2=O)cc1OC
InChIInChI=1S/C17H25N3O6/c1-23-13-6-5-12(8-14(13)24-2)20-10-11(7-15(20)21)19-17(22)18-9-16(25-3)26-4/h5-6,8,11,16H,7,9-10H2,1-4H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyRUICDGFHAZYIAT-LLVKDONJSA-N
MW367.40 g/mol
LogP0.73
Rot. Bonds8

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

1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7244411) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7244411
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@H](NC(=O)NCC(OC)OC)CC2=O)cc1OC
InChIInChI=1S/C17H25N3O6/c1-23-13-6-5-12(8-14(13)24-2)20-10-11(7-15(20)21)19-17(22)18-9-16(25-3)26-4/h5-6,8,11,16H,7,9-10H2,1-4H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyRUICDGFHAZYIAT-LLVKDONJSA-N
XLogP0.73
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545984
ethyl 2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]acetate
CID 18572766
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-ethylbutanamide
CID 7255699
1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543184
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 18572761
N-[4-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7244467
3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552586
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43970732
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7244411) is 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(N2C[C@H](NC(=O)NCC(OC)OC)CC2=O)cc1OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is RUICDGFHAZYIAT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-23-13-6-5-12(8-14(13)24-2)20-10-11(7-15(20)21)19-17(22)18-9-16(25-3)26-4/h5-6,8,11,16H,7,9-10H2,1-4H3,(H2,18,19,22)/t11-/m1/s1.
What are the key properties of 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 367.40 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7244411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).