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

C19H31N4O3+ — CID 7639450

IUPACN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C19H30N4O3/c1-22(2)16-8-6-15(7-9-16)17(23-11-4-5-12-23)14-21-19(25)18(24)20-10-13-26-3/h6-9,17H,4-5,10-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t17-/m1/s1
InChIKeyAGHOIVBUEMFPTL-QGZVFWFLSA-O
MW363.48 g/mol
LogP-0.65
Rot. Bonds8

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

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide (PubChem CID 7639450) has the molecular formula C19H31N4O3+ and a molecular weight of 363.48 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
PubChem CID7639450
Molecular FormulaC19H31N4O3+
Molecular Weight363.48 g/mol
Exact Mass363.24
IUPAC NameN'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C19H30N4O3/c1-22(2)16-8-6-15(7-9-16)17(23-11-4-5-12-23)14-21-19(25)18(24)20-10-13-26-3/h6-9,17H,4-5,10-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t17-/m1/s1
InChIKeyAGHOIVBUEMFPTL-QGZVFWFLSA-O
XLogP-0.65
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
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-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543
2-(3,4-dimethoxyphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7496484
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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide (CID 7639450) is N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1.
What is the InChIKey of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide?
The InChIKey is AGHOIVBUEMFPTL-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H30N4O3/c1-22(2)16-8-6-15(7-9-16)17(23-11-4-5-12-23)14-21-19(25)18(24)20-10-13-26-3/h6-9,17H,4-5,10-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t17-/m1/s1.
What are the key properties of N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide?
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide has a molecular weight of 363.48 g/mol, XLogP of -0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 7639450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).