(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide

C24H35N3O3+2 — CID 8719677

IUPAC(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@H](C)C(=O)N(C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H33N3O3/c1-18-15-22(29-4)23(30-5)16-20(18)17-26-11-13-27(14-12-26)19(2)24(28)25(3)21-9-7-6-8-10-21/h6-10,15-16,19H,11-14,17H2,1-5H3/p+2/t19-/m1/s1
InChIKeyXDFKYLXUYKIKRD-LJQANCHMSA-P
MW413.56 g/mol
LogP0.35
Rot. Bonds7

About (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide

(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide (PubChem CID 8719677) has the molecular formula C24H35N3O3+2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
PubChem CID8719677
Molecular FormulaC24H35N3O3+2
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@H](C)C(=O)N(C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H33N3O3/c1-18-15-22(29-4)23(30-5)16-20(18)17-26-11-13-27(14-12-26)19(2)24(28)25(3)21-9-7-6-8-10-21/h6-10,15-16,19H,11-14,17H2,1-5H3/p+2/t19-/m1/s1
InChIKeyXDFKYLXUYKIKRD-LJQANCHMSA-P
XLogP0.35
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl]azanium
CID 8773723
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8871618
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9357362
(2R)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9317238
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11932451
(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8719814
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9433590
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
CID 8719856

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide (CID 8719677) is (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide is COc1cc(C)c(C[NH+]2CC[NH+]([C@H](C)C(=O)N(C)c3ccccc3)CC2)cc1OC.
What is the InChIKey of (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
The InChIKey is XDFKYLXUYKIKRD-LJQANCHMSA-P. The full InChI is InChI=1S/C24H33N3O3/c1-18-15-22(29-4)23(30-5)16-20(18)17-26-11-13-27(14-12-26)19(2)24(28)25(3)21-9-7-6-8-10-21/h6-10,15-16,19H,11-14,17H2,1-5H3/p+2/t19-/m1/s1.
What are the key properties of (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide?
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide has a molecular weight of 413.56 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 8719677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).