N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide

C20H33N4O4+ — CID 7639483

IUPACN'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1)OC
InChIInChI=1S/C20H32N4O4/c1-23(2)16-9-7-15(8-10-16)17(24-11-5-6-12-24)13-21-19(25)20(26)22-14-18(27-3)28-4/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,21,25)(H,22,26)/p+1/t17-/m1/s1
InChIKeyJXWSSDIMROQKTE-QGZVFWFLSA-O
MW393.51 g/mol
LogP-0.68
Rot. Bonds9

About N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide

N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide (PubChem CID 7639483) has the molecular formula C20H33N4O4+ and a molecular weight of 393.51 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
PubChem CID7639483
Molecular FormulaC20H33N4O4+
Molecular Weight393.51 g/mol
Exact Mass393.25
IUPAC NameN'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1)OC
InChIInChI=1S/C20H32N4O4/c1-23(2)16-9-7-15(8-10-16)17(24-11-5-6-12-24)13-21-19(25)20(26)22-14-18(27-3)28-4/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,21,25)(H,22,26)/p+1/t17-/m1/s1
InChIKeyJXWSSDIMROQKTE-QGZVFWFLSA-O
XLogP-0.68
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 7496519
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The IUPAC name of N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide (CID 7639483) is N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide.
What is the SMILES notation for N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The canonical SMILES for N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide is COC(CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1)OC.
What is the InChIKey of N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The InChIKey is JXWSSDIMROQKTE-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H32N4O4/c1-23(2)16-9-7-15(8-10-16)17(24-11-5-6-12-24)13-21-19(25)20(26)22-14-18(27-3)28-4/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,21,25)(H,22,26)/p+1/t17-/m1/s1.
What are the key properties of N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide has a molecular weight of 393.51 g/mol, XLogP of -0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide is sourced from PubChem (CID 7639483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).