(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C23H39N3O3+2 — CID 8721262

IUPAC(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C23H37N3O3/c1-17-7-6-8-18(2)26(17)23(27)19(3)25-13-11-24(12-14-25)16-20-9-10-21(28-4)22(15-20)29-5/h9-10,15,17-19H,6-8,11-14,16H2,1-5H3/p+2/t17-,18+,19-/m1/s1
InChIKeyDYAXEEPXONMEAX-CEXWTWQISA-P
MW405.58 g/mol
LogP0.17
Rot. Bonds6

About (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8721262) has the molecular formula C23H39N3O3+2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8721262
Molecular FormulaC23H39N3O3+2
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C23H37N3O3/c1-17-7-6-8-18(2)26(17)23(27)19(3)25-13-11-24(12-14-25)16-20-9-10-21(28-4)22(15-20)29-5/h9-10,15,17-19H,6-8,11-14,16H2,1-5H3/p+2/t17-,18+,19-/m1/s1
InChIKeyDYAXEEPXONMEAX-CEXWTWQISA-P
XLogP0.17
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8871443
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8871618
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 9390489
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 8587141
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-1-ium-4-carboxamide
CID 9443217
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8871473
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 8721262) is (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is COc1ccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)CC2)cc1OC.
What is the InChIKey of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is DYAXEEPXONMEAX-CEXWTWQISA-P. The full InChI is InChI=1S/C23H37N3O3/c1-17-7-6-8-18(2)26(17)23(27)19(3)25-13-11-24(12-14-25)16-20-9-10-21(28-4)22(15-20)29-5/h9-10,15,17-19H,6-8,11-14,16H2,1-5H3/p+2/t17-,18+,19-/m1/s1.
What are the key properties of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 405.58 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8721262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).