3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium

C20H32N3O4+ — CID 9396235

IUPAC3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C20H31N3O4/c1-5-22(6-2)11-7-10-21-20(25)15-12-19(24)23(14-15)17-13-16(26-3)8-9-18(17)27-4/h8-9,13,15H,5-7,10-12,14H2,1-4H3,(H,21,25)/p+1/t15-/m0/s1
InChIKeyVAKNIMMGZHVRGQ-HNNXBMFYSA-O
MW378.49 g/mol
LogP0.49
Rot. Bonds10

About 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium

3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium (PubChem CID 9396235) has the molecular formula C20H32N3O4+ and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
PubChem CID9396235
Molecular FormulaC20H32N3O4+
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Name3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1
InChIInChI=1S/C20H31N3O4/c1-5-22(6-2)11-7-10-21-20(25)15-12-19(24)23(14-15)17-13-16(26-3)8-9-18(17)27-4/h8-9,13,15H,5-7,10-12,14H2,1-4H3,(H,21,25)/p+1/t15-/m0/s1
InChIKeyVAKNIMMGZHVRGQ-HNNXBMFYSA-O
XLogP0.49
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,5-dimethoxyphenyl)-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9394742
(3R)-1-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94039761
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9395060
1-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84504606
1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17187446
(3R)-1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9351564
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 9317880
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
diethyl-[3-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl]azanium
CID 7421023
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188452

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium?
The IUPAC name of 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium (CID 9396235) is 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium.
What is the SMILES notation for 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium?
The canonical SMILES for 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium is CC[NH+](CC)CCCNC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1.
What is the InChIKey of 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium?
The InChIKey is VAKNIMMGZHVRGQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H31N3O4/c1-5-22(6-2)11-7-10-21-20(25)15-12-19(24)23(14-15)17-13-16(26-3)8-9-18(17)27-4/h8-9,13,15H,5-7,10-12,14H2,1-4H3,(H,21,25)/p+1/t15-/m0/s1.
What are the key properties of 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium?
3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium has a molecular weight of 378.49 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-diethylazanium is sourced from PubChem (CID 9396235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).