N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide

C24H32N4O3+2 — CID 8721006

IUPACN-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N(CCC#N)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-22-10-9-20(17-23(22)31-2)18-26-13-15-27(16-14-26)19-24(29)28(12-6-11-25)21-7-4-3-5-8-21/h3-5,7-10,17H,6,12-16,18-19H2,1-2H3/p+2
InChIKeyLIILFNRFQVKUOU-UHFFFAOYSA-P
MW424.55 g/mol
LogP-0.07
Rot. Bonds9

About N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide (PubChem CID 8721006) has the molecular formula C24H32N4O3+2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
PubChem CID8721006
Molecular FormulaC24H32N4O3+2
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N(CCC#N)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-22-10-9-20(17-23(22)31-2)18-26-13-15-27(16-14-26)19-24(29)28(12-6-11-25)21-7-4-3-5-8-21/h3-5,7-10,17H,6,12-16,18-19H2,1-2H3/p+2
InChIKeyLIILFNRFQVKUOU-UHFFFAOYSA-P
XLogP-0.07
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9257440
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8871618
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8704113
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8872045
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide (CID 8721006) is N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)N(CCC#N)c3ccccc3)CC2)cc1OC.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
The InChIKey is LIILFNRFQVKUOU-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H30N4O3/c1-30-22-10-9-20(17-23(22)31-2)18-26-13-15-27(16-14-26)19-24(29)28(12-6-11-25)21-7-4-3-5-8-21/h3-5,7-10,17H,6,12-16,18-19H2,1-2H3/p+2.
What are the key properties of N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide has a molecular weight of 424.55 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide is sourced from PubChem (CID 8721006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).