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

C23H38N4O4+2 — CID 8719636

IUPACN-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)NC(=O)NC3CCCCC3)CC2)cc1OC
InChIInChI=1S/C23H36N4O4/c1-17-13-20(30-2)21(31-3)14-18(17)15-26-9-11-27(12-10-26)16-22(28)25-23(29)24-19-7-5-4-6-8-19/h13-14,19H,4-12,15-16H2,1-3H3,(H2,24,25,28,29)/p+2
InChIKeyPFHMAOTYTJXVIF-UHFFFAOYSA-P
MW434.58 g/mol
LogP-0.55
Rot. Bonds7

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

N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8719636) has the molecular formula C23H38N4O4+2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8719636
Molecular FormulaC23H38N4O4+2
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC NameN-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)NC(=O)NC3CCCCC3)CC2)cc1OC
InChIInChI=1S/C23H36N4O4/c1-17-13-20(30-2)21(31-3)14-18(17)15-26-9-11-27(12-10-26)16-22(28)25-23(29)24-19-7-5-4-6-8-19/h13-14,19H,4-12,15-16H2,1-3H3,(H2,24,25,28,29)/p+2
InChIKeyPFHMAOTYTJXVIF-UHFFFAOYSA-P
XLogP-0.55
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2088213
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
N-(cyclopentylcarbamoyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 8551255
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
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-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
N-(cyclohexylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655453
N-cyclopentyl-2-(2,5-dimethoxy-4-methylphenyl)acetamide
CID 110769695
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
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 8719470
N-cyclopentyl-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9408968
N-(cyclohexylcarbamoyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259448

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8719636) is N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-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)NC(=O)NC3CCCCC3)CC2)cc1OC.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PFHMAOTYTJXVIF-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H36N4O4/c1-17-13-20(30-2)21(31-3)14-18(17)15-26-9-11-27(12-10-26)16-22(28)25-23(29)24-19-7-5-4-6-8-19/h13-14,19H,4-12,15-16H2,1-3H3,(H2,24,25,28,29)/p+2.
What are the key properties of N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 434.58 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8719636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).