2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C24H41N3O3+2 — CID 11932447

IUPAC2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C24H39N3O3/c1-17-7-6-8-21(19(17)3)25-24(28)16-27-11-9-26(10-12-27)15-20-14-23(30-5)22(29-4)13-18(20)2/h13-14,17,19,21H,6-12,15-16H2,1-5H3,(H,25,28)/p+2/t17-,19+,21+/m1/s1
InChIKeyUMMVAGJGOZQNFA-LMNJBCLMSA-P
MW419.61 g/mol
LogP0.24
Rot. Bonds7

About 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11932447) has the molecular formula C24H41N3O3+2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11932447
Molecular FormulaC24H41N3O3+2
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)CC2)cc1OC
InChIInChI=1S/C24H39N3O3/c1-17-7-6-8-21(19(17)3)25-24(28)16-27-11-9-26(10-12-27)15-20-14-23(30-5)22(29-4)13-18(20)2/h13-14,17,19,21H,6-12,15-16H2,1-5H3,(H,25,28)/p+2/t17-,19+,21+/m1/s1
InChIKeyUMMVAGJGOZQNFA-LMNJBCLMSA-P
XLogP0.24
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9436251
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11932447) is 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is COc1cc(C)c(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-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is UMMVAGJGOZQNFA-LMNJBCLMSA-P. The full InChI is InChI=1S/C24H39N3O3/c1-17-7-6-8-21(19(17)3)25-24(28)16-27-11-9-26(10-12-27)15-20-14-23(30-5)22(29-4)13-18(20)2/h13-14,17,19,21H,6-12,15-16H2,1-5H3,(H,25,28)/p+2/t17-,19+,21+/m1/s1.
What are the key properties of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 419.61 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11932447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).