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

C25H37N3O3+2 — CID 8829175

IUPAC(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CC[NH+](Cc2cc(OC)c(OC)cc2C)CC1)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-6-28(22-10-8-7-9-11-22)25(29)20(3)27-14-12-26(13-15-27)18-21-17-24(31-5)23(30-4)16-19(21)2/h7-11,16-17,20H,6,12-15,18H2,1-5H3/p+2/t20-/m0/s1
InChIKeyAWRUYXVSCSMZDK-FQEVSTJZSA-P
MW427.59 g/mol
LogP0.74
Rot. Bonds8

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

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide (PubChem CID 8829175) has the molecular formula C25H37N3O3+2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
PubChem CID8829175
Molecular FormulaC25H37N3O3+2
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CC[NH+](Cc2cc(OC)c(OC)cc2C)CC1)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-6-28(22-10-8-7-9-11-22)25(29)20(3)27-14-12-26(13-15-27)18-21-17-24(31-5)23(30-4)16-19(21)2/h7-11,16-17,20H,6,12-15,18H2,1-5H3/p+2/t20-/m0/s1
InChIKeyAWRUYXVSCSMZDK-FQEVSTJZSA-P
XLogP0.74
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(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
(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
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl]azanium
CID 8773723
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2674350
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
CID 8719856
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide (CID 8829175) is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide is CCN(C(=O)[C@H](C)[NH+]1CC[NH+](Cc2cc(OC)c(OC)cc2C)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
The InChIKey is AWRUYXVSCSMZDK-FQEVSTJZSA-P. The full InChI is InChI=1S/C25H35N3O3/c1-6-28(22-10-8-7-9-11-22)25(29)20(3)27-14-12-26(13-15-27)18-21-17-24(31-5)23(30-4)16-19(21)2/h7-11,16-17,20H,6,12-15,18H2,1-5H3/p+2/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide has a molecular weight of 427.59 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide is sourced from PubChem (CID 8829175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).