4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide

C25H37N3O+2 — CID 8670100

IUPAC4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
SMILESCc1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C25H35N3O/c1-19-6-8-20(9-7-19)23(28-16-14-27(5)15-17-28)18-26-24(29)21-10-12-22(13-11-21)25(2,3)4/h6-13,23H,14-18H2,1-5H3,(H,26,29)/p+2/t23-/m0/s1
InChIKeyAGFNSSWXMFKWPJ-QHCPKHFHSA-P
MW395.59 g/mol
LogP1.18
Rot. Bonds5

About 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide

4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide (PubChem CID 8670100) has the molecular formula C25H37N3O+2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
PubChem CID8670100
Molecular FormulaC25H37N3O+2
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
SMILESCc1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C25H35N3O/c1-19-6-8-20(9-7-19)23(28-16-14-27(5)15-17-28)18-26-24(29)21-10-12-22(13-11-21)25(2,3)4/h6-13,23H,14-18H2,1-5H3,(H,26,29)/p+2/t23-/m0/s1
InChIKeyAGFNSSWXMFKWPJ-QHCPKHFHSA-P
XLogP1.18
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
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-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384887
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide (CID 8670100) is 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide is Cc1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
The InChIKey is AGFNSSWXMFKWPJ-QHCPKHFHSA-P. The full InChI is InChI=1S/C25H35N3O/c1-19-6-8-20(9-7-19)23(28-16-14-27(5)15-17-28)18-26-24(29)21-10-12-22(13-11-21)25(2,3)4/h6-13,23H,14-18H2,1-5H3,(H,26,29)/p+2/t23-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide has a molecular weight of 395.59 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide is sourced from PubChem (CID 8670100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).