N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C25H39N3O3+2 — CID 8719869

IUPACN-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1OC
InChIInChI=1S/C25H37N3O3/c1-19-15-23(30-2)24(31-3)16-20(19)17-26-11-13-27(14-12-26)18-25(29)28(22-9-10-22)21-7-5-4-6-8-21/h7,15-16,22H,4-6,8-14,17-18H2,1-3H3/p+2
InChIKeyJPVSXMMVOYNXHS-UHFFFAOYSA-P
MW429.61 g/mol
LogP0.74
Rot. Bonds8

About N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8719869) has the molecular formula C25H39N3O3+2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8719869
Molecular FormulaC25H39N3O3+2
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1OC
InChIInChI=1S/C25H37N3O3/c1-19-15-23(30-2)24(31-3)16-20(19)17-26-11-13-27(14-12-26)18-25(29)28(22-9-10-22)21-7-5-4-6-8-21/h7,15-16,22H,4-6,8-14,17-18H2,1-3H3/p+2
InChIKeyJPVSXMMVOYNXHS-UHFFFAOYSA-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 ≤ 500429.61
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719369
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8829335
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
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
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 35723963
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6942698
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997557
methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 8719685

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8719869) is N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1OC.
What is the InChIKey of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is JPVSXMMVOYNXHS-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H37N3O3/c1-19-15-23(30-2)24(31-3)16-20(19)17-26-11-13-27(14-12-26)18-25(29)28(22-9-10-22)21-7-5-4-6-8-21/h7,15-16,22H,4-6,8-14,17-18H2,1-3H3/p+2.
What are the key properties of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 429.61 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 N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8719869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).