1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C19H29N3O4 — CID 7543184

IUPAC1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOC(CNC(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1)OCC
InChIInChI=1S/C19H29N3O4/c1-5-25-18(26-6-2)11-20-19(24)21-15-10-17(23)22(12-15)16-8-7-13(3)14(4)9-16/h7-9,15,18H,5-6,10-12H2,1-4H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyOHJINIDGUGEYMH-HNNXBMFYSA-N
MW363.46 g/mol
LogP2.11
Rot. Bonds8

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

1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543184) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543184
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOC(CNC(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1)OCC
InChIInChI=1S/C19H29N3O4/c1-5-25-18(26-6-2)11-20-19(24)21-15-10-17(23)22(12-15)16-8-7-13(3)14(4)9-16/h7-9,15,18H,5-6,10-12H2,1-4H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyOHJINIDGUGEYMH-HNNXBMFYSA-N
XLogP2.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea
CID 43970438
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244411
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7543292

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543184) is 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is CCOC(CNC(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is OHJINIDGUGEYMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-25-18(26-6-2)11-20-19(24)21-15-10-17(23)22(12-15)16-8-7-13(3)14(4)9-16/h7-9,15,18H,5-6,10-12H2,1-4H3,(H2,20,21,24)/t15-/m0/s1.
What are the key properties of 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 363.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).