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

C24H34N5O2+ — CID 7644820

IUPACN'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C24H33N5O2/c1-27(2)20-11-7-18(8-12-20)22(29-15-5-6-16-29)17-25-23(30)24(31)26-19-9-13-21(14-10-19)28(3)4/h7-14,22H,5-6,15-17H2,1-4H3,(H,25,30)(H,26,31)/p+1/t22-/m1/s1
InChIKeyGCZYSSSEFXESRS-JOCHJYFZSA-O
MW424.57 g/mol
LogP1.29
Rot. Bonds7

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

N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide (PubChem CID 7644820) has the molecular formula C24H34N5O2+ and a molecular weight of 424.57 g/mol. Its IUPAC name is N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
PubChem CID7644820
Molecular FormulaC24H34N5O2+
Molecular Weight424.57 g/mol
Exact Mass424.27
IUPAC NameN'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C24H33N5O2/c1-27(2)20-11-7-18(8-12-20)22(29-15-5-6-16-29)17-25-23(30)24(31)26-19-9-13-21(14-10-19)28(3)4/h7-14,22H,5-6,15-17H2,1-4H3,(H,25,30)(H,26,31)/p+1/t22-/m1/s1
InChIKeyGCZYSSSEFXESRS-JOCHJYFZSA-O
XLogP1.29
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614
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'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
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-(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'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-prop-2-enyloxamide
CID 7644876
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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The IUPAC name of N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide (CID 7644820) is N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide.
What is the SMILES notation for N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The canonical SMILES for N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide is CN(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1.
What is the InChIKey of N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The InChIKey is GCZYSSSEFXESRS-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H33N5O2/c1-27(2)20-11-7-18(8-12-20)22(29-15-5-6-16-29)17-25-23(30)24(31)26-19-9-13-21(14-10-19)28(3)4/h7-14,22H,5-6,15-17H2,1-4H3,(H,25,30)(H,26,31)/p+1/t22-/m1/s1.
What are the key properties of N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide has a molecular weight of 424.57 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide is sourced from PubChem (CID 7644820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).