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

C22H29ClN4O2+2 — CID 7384887

IUPACN'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16-7-9-17(10-8-16)20(27-13-11-26(2)12-14-27)15-24-21(28)22(29)25-19-6-4-3-5-18(19)23/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1
InChIKeyKEOLIXGIQMQWOK-HXUWFJFHSA-P
MW416.95 g/mol
LogP-0.14
Rot. Bonds5

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

N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (PubChem CID 7384887) has the molecular formula C22H29ClN4O2+2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
PubChem CID7384887
Molecular FormulaC22H29ClN4O2+2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC NameN'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16-7-9-17(10-8-16)20(27-13-11-26(2)12-14-27)15-24-21(28)22(29)25-19-6-4-3-5-18(19)23/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1
InChIKeyKEOLIXGIQMQWOK-HXUWFJFHSA-P
XLogP-0.14
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
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
1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384644
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813
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
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217

Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide (CID 7384887) is N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
The InChIKey is KEOLIXGIQMQWOK-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H27ClN4O2/c1-16-7-9-17(10-8-16)20(27-13-11-26(2)12-14-27)15-24-21(28)22(29)25-19-6-4-3-5-18(19)23/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t20-/m1/s1.
What are the key properties of N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide?
N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide has a molecular weight of 416.95 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide is sourced from PubChem (CID 7384887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).