2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium

C20H35N5O2+2 — CID 7639443

IUPAC2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH+](C)C)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H33N5O2/c1-23(2)14-11-21-19(26)20(27)22-15-18(25-12-5-6-13-25)16-7-9-17(10-8-16)24(3)4/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,26)(H,22,27)/p+2/t18-/m0/s1
InChIKeyQSLLXAPBZQBHOX-SFHVURJKSA-P
MW377.53 g/mol
LogP-2.15
Rot. Bonds8

About 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium

2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium (PubChem CID 7639443) has the molecular formula C20H35N5O2+2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
PubChem CID7639443
Molecular FormulaC20H35N5O2+2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH+](C)C)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H33N5O2/c1-23(2)14-11-21-19(26)20(27)22-15-18(25-12-5-6-13-25)16-7-9-17(10-8-16)24(3)4/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,26)(H,22,27)/p+2/t18-/m0/s1
InChIKeyQSLLXAPBZQBHOX-SFHVURJKSA-P
XLogP-2.15
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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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
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543
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]cyclopentanecarboxamide
CID 7496290
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-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium (CID 7639443) is 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium is CN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH+](C)C)[NH+]2CCCC2)cc1.
What is the InChIKey of 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?
The InChIKey is QSLLXAPBZQBHOX-SFHVURJKSA-P. The full InChI is InChI=1S/C20H33N5O2/c1-23(2)14-11-21-19(26)20(27)22-15-18(25-12-5-6-13-25)16-7-9-17(10-8-16)24(3)4/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,26)(H,22,27)/p+2/t18-/m0/s1.
What are the key properties of 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium has a molecular weight of 377.53 g/mol, XLogP of -2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7639443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).