N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C25H35N3O3+2 — CID 8544440

IUPACN-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OCC
InChIInChI=1S/C25H33N3O3/c1-3-30-23-13-12-22(19-24(23)31-4-2)26-25(29)20-28-17-15-27(16-18-28)14-8-11-21-9-6-5-7-10-21/h5-13,19H,3-4,14-18,20H2,1-2H3,(H,26,29)/p+2/b11-8+
InChIKeyMGGRMSFTEZWRRY-DHZHZOJOSA-P
MW425.57 g/mol
LogP0.92
Rot. Bonds10

About N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8544440) has the molecular formula C25H35N3O3+2 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8544440
Molecular FormulaC25H35N3O3+2
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OCC
InChIInChI=1S/C25H33N3O3/c1-3-30-23-13-12-22(19-24(23)31-4-2)26-25(29)20-28-17-15-27(16-18-28)14-8-11-21-9-6-5-7-10-21/h5-13,19H,3-4,14-18,20H2,1-2H3,(H,26,29)/p+2/b11-8+
InChIKeyMGGRMSFTEZWRRY-DHZHZOJOSA-P
XLogP0.92
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide with MolForge

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Related Compounds

N-(3-ethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545164
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544276
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773
2-[4-[(2-ethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719288
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8544440) is N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is CCOc1ccc(NC(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is MGGRMSFTEZWRRY-DHZHZOJOSA-P. The full InChI is InChI=1S/C25H33N3O3/c1-3-30-23-13-12-22(19-24(23)31-4-2)26-25(29)20-28-17-15-27(16-18-28)14-8-11-21-9-6-5-7-10-21/h5-13,19H,3-4,14-18,20H2,1-2H3,(H,26,29)/p+2/b11-8+.
What are the key properties of N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 425.57 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8544440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).