2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C23H39N3O3+2 — CID 11932459

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)cc1OC
InChIInChI=1S/C23H37N3O3/c1-17-6-5-7-20(18(17)2)24-23(27)16-26-12-10-25(11-13-26)15-19-8-9-21(28-3)22(14-19)29-4/h8-9,14,17-18,20H,5-7,10-13,15-16H2,1-4H3,(H,24,27)/p+2/t17-,18+,20+/m0/s1
InChIKeyLDOLCPYKNBMUKG-NLWGTHIKSA-P
MW405.58 g/mol
LogP-0.07
Rot. Bonds7

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11932459) has the molecular formula C23H39N3O3+2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11932459
Molecular FormulaC23H39N3O3+2
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)cc1OC
InChIInChI=1S/C23H37N3O3/c1-17-6-5-7-20(18(17)2)24-23(27)16-26-12-10-25(11-13-26)15-19-8-9-21(28-3)22(14-19)29-4/h8-9,14,17-18,20H,5-7,10-13,15-16H2,1-4H3,(H,24,27)/p+2/t17-,18+,20+/m0/s1
InChIKeyLDOLCPYKNBMUKG-NLWGTHIKSA-P
XLogP-0.07
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9436251
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8871443
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-(3-fluoro-4-methoxyphenyl)methylsulfinyl]acetamide
CID 51672125
N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8871753
N-[[4-[(2,3-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23769204
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11932459) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is LDOLCPYKNBMUKG-NLWGTHIKSA-P. The full InChI is InChI=1S/C23H37N3O3/c1-17-6-5-7-20(18(17)2)24-23(27)16-26-12-10-25(11-13-26)15-19-8-9-21(28-3)22(14-19)29-4/h8-9,14,17-18,20H,5-7,10-13,15-16H2,1-4H3,(H,24,27)/p+2/t17-,18+,20+/m0/s1.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 405.58 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11932459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).