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

C24H35N5O2+2 — CID 7645058

IUPACN-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C24H33N5O2/c1-27(2)21-11-9-20(10-12-21)22(29-15-13-28(3)14-16-29)18-26-24(31)23(30)25-17-19-7-5-4-6-8-19/h4-12,22H,13-18H2,1-3H3,(H,25,30)(H,26,31)/p+2/t22-/m0/s1
InChIKeyVUGTYCXPIXAPNJ-QFIPXVFZSA-P
MW425.58 g/mol
LogP-1.36
Rot. Bonds7

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

N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (PubChem CID 7645058) has the molecular formula C24H35N5O2+2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
PubChem CID7645058
Molecular FormulaC24H35N5O2+2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C24H33N5O2/c1-27(2)21-11-9-20(10-12-21)22(29-15-13-28(3)14-16-29)18-26-24(31)23(30)25-17-19-7-5-4-6-8-19/h4-12,22H,13-18H2,1-3H3,(H,25,30)(H,26,31)/p+2/t22-/m0/s1
InChIKeyVUGTYCXPIXAPNJ-QFIPXVFZSA-P
XLogP-1.36
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 5-1.36
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'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838
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-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-benzyl-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639141
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]cyclopropanecarboxamide
CID 7497082
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-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The IUPAC name of N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (CID 7645058) is N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.
What is the SMILES notation for N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The canonical SMILES for N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The InChIKey is VUGTYCXPIXAPNJ-QFIPXVFZSA-P. The full InChI is InChI=1S/C24H33N5O2/c1-27(2)21-11-9-20(10-12-21)22(29-15-13-28(3)14-16-29)18-26-24(31)23(30)25-17-19-7-5-4-6-8-19/h4-12,22H,13-18H2,1-3H3,(H,25,30)(H,26,31)/p+2/t22-/m0/s1.
What are the key properties of N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide has a molecular weight of 425.58 g/mol, XLogP of -1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is sourced from PubChem (CID 7645058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).