N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide

C18H29N3O+2 — CID 8773219

IUPACN-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
SMILESC=C(C)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2CC)CC1
InChIInChI=1S/C18H27N3O/c1-4-16-7-5-6-8-17(16)19-18(22)14-21-11-9-20(10-12-21)13-15(2)3/h5-8H,2,4,9-14H2,1,3H3,(H,19,22)/p+2
InChIKeyVJNDHFDJJRRDAT-UHFFFAOYSA-P
MW303.45 g/mol
LogP-0.45
Rot. Bonds6

About N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8773219) has the molecular formula C18H29N3O+2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID8773219
Molecular FormulaC18H29N3O+2
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
SMILESC=C(C)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2CC)CC1
InChIInChI=1S/C18H27N3O/c1-4-16-7-5-6-8-17(16)19-18(22)14-21-11-9-20(10-12-21)13-15(2)3/h5-8H,2,4,9-14H2,1,3H3,(H,19,22)/p+2
InChIKeyVJNDHFDJJRRDAT-UHFFFAOYSA-P
XLogP-0.45
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773211
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8773315
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795448
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide (CID 8773219) is N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide is C=C(C)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2CC)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VJNDHFDJJRRDAT-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H27N3O/c1-4-16-7-5-6-8-17(16)19-18(22)14-21-11-9-20(10-12-21)13-15(2)3/h5-8H,2,4,9-14H2,1,3H3,(H,19,22)/p+2.
What are the key properties of N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 303.45 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8773219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).