N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide

C23H32N4O3+2 — CID 7384882

IUPACN'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C23H30N4O3/c1-17-8-10-18(11-9-17)20(27-14-12-26(2)13-15-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1
InChIKeyHPDSIYNVLKOPEJ-HXUWFJFHSA-P
MW412.53 g/mol
LogP-0.79
Rot. Bonds6

About N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide

N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (PubChem CID 7384882) has the molecular formula C23H32N4O3+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
PubChem CID7384882
Molecular FormulaC23H32N4O3+2
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C23H30N4O3/c1-17-8-10-18(11-9-17)20(27-14-12-26(2)13-15-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1
InChIKeyHPDSIYNVLKOPEJ-HXUWFJFHSA-P
XLogP-0.79
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384887
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7192679
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
CID 7384638
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813
N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 8670130
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184
N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7645058
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(2-methoxyphenyl)oxamide
CID 90613594
1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384644
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (CID 7384882) is N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The InChIKey is HPDSIYNVLKOPEJ-HXUWFJFHSA-P. The full InChI is InChI=1S/C23H30N4O3/c1-17-8-10-18(11-9-17)20(27-14-12-26(2)13-15-27)16-24-22(28)23(29)25-19-6-4-5-7-21(19)30-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1.
What are the key properties of N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide has a molecular weight of 412.53 g/mol, XLogP of -0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is sourced from PubChem (CID 7384882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).