2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

C25H36N4O2+2 — CID 9435372

IUPAC2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NC[C@@H](C)c3ccccc3)CC2)c1C
InChIInChI=1S/C25H34N4O2/c1-19-8-7-11-23(21(19)3)27-25(31)18-29-14-12-28(13-15-29)17-24(30)26-16-20(2)22-9-5-4-6-10-22/h4-11,20H,12-18H2,1-3H3,(H,26,30)(H,27,31)/p+2/t20-/m1/s1
InChIKeyBJBYRXFGKPNBPT-HXUWFJFHSA-P
MW424.59 g/mol
LogP-0.05
Rot. Bonds8

About 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 9435372) has the molecular formula C25H36N4O2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID9435372
Molecular FormulaC25H36N4O2+2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NC[C@@H](C)c3ccccc3)CC2)c1C
InChIInChI=1S/C25H34N4O2/c1-19-8-7-11-23(21(19)3)27-25(31)18-29-14-12-28(13-15-29)17-24(30)26-16-20(2)22-9-5-4-6-10-22/h4-11,20H,12-18H2,1-3H3,(H,26,30)(H,27,31)/p+2/t20-/m1/s1
InChIKeyBJBYRXFGKPNBPT-HXUWFJFHSA-P
XLogP-0.05
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide with MolForge

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Related Compounds

2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8773315
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435200
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9435126
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9435262
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 9435372) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NC[C@@H](C)c3ccccc3)CC2)c1C.
What is the InChIKey of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is BJBYRXFGKPNBPT-HXUWFJFHSA-P. The full InChI is InChI=1S/C25H34N4O2/c1-19-8-7-11-23(21(19)3)27-25(31)18-29-14-12-28(13-15-29)17-24(30)26-16-20(2)22-9-5-4-6-10-22/h4-11,20H,12-18H2,1-3H3,(H,26,30)(H,27,31)/p+2/t20-/m1/s1.
What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 424.59 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 9435372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).