N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide

C21H37N5O2+2 — CID 7645319

IUPACN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C21H35N5O2/c1-16(2)14-22-20(27)21(28)23-15-19(26-12-10-25(5)11-13-26)17-6-8-18(9-7-17)24(3)4/h6-9,16,19H,10-15H2,1-5H3,(H,22,27)(H,23,28)/p+2/t19-/m0/s1
InChIKeyZQLTUUXLWYIQCI-IBGZPJMESA-P
MW391.56 g/mol
LogP-1.90
Rot. Bonds7

About N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide

N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide (PubChem CID 7645319) has the molecular formula C21H37N5O2+2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
PubChem CID7645319
Molecular FormulaC21H37N5O2+2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC NameN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C21H35N5O2/c1-16(2)14-22-20(27)21(28)23-15-19(26-12-10-25(5)11-13-26)17-6-8-18(9-7-17)24(3)4/h6-9,16,19H,10-15H2,1-5H3,(H,22,27)(H,23,28)/p+2/t19-/m0/s1
InChIKeyZQLTUUXLWYIQCI-IBGZPJMESA-P
XLogP-1.90
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 5-1.90
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-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7645058
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]cyclopropanecarboxamide
CID 7497082
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
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
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
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-morpholin-4-ium-4-ylethyl]-N-prop-2-enyloxamide
CID 7644876
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide (CID 7645319) is N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The InChIKey is ZQLTUUXLWYIQCI-IBGZPJMESA-P. The full InChI is InChI=1S/C21H35N5O2/c1-16(2)14-22-20(27)21(28)23-15-19(26-12-10-25(5)11-13-26)17-6-8-18(9-7-17)24(3)4/h6-9,16,19H,10-15H2,1-5H3,(H,22,27)(H,23,28)/p+2/t19-/m0/s1.
What are the key properties of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide has a molecular weight of 391.56 g/mol, XLogP of -1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 7645319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).