N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide

C23H36N4O2+2 — CID 8754222

IUPACN-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)C[NH+]2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N4O2/c1-2-3-11-24-22(28)18-26-14-16-27(17-15-26)23(29)19-25-12-9-21(10-13-25)20-7-5-4-6-8-20/h4-9H,2-3,10-19H2,1H3,(H,24,28)/p+2
InChIKeyPORKDQJIUAIWEV-UHFFFAOYSA-P
MW400.57 g/mol
LogP-1.00
Rot. Bonds8

About N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide

N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 8754222) has the molecular formula C23H36N4O2+2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID8754222
Molecular FormulaC23H36N4O2+2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC NameN-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)C[NH+]2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N4O2/c1-2-3-11-24-22(28)18-26-14-16-27(17-15-26)23(29)19-25-12-9-21(10-13-25)20-7-5-4-6-8-20/h4-9H,2-3,10-19H2,1H3,(H,24,28)/p+2
InChIKeyPORKDQJIUAIWEV-UHFFFAOYSA-P
XLogP-1.00
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
CID 8754290
N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
CID 8621562
[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8756335
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide
CID 9372370
N-[(4-methoxyphenyl)methyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759536
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
N-(3,4-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759293
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide (CID 8754222) is N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide is CCCCNC(=O)C[NH+]1CCN(C(=O)C[NH+]2CC=C(c3ccccc3)CC2)CC1.
What is the InChIKey of N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is PORKDQJIUAIWEV-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H34N4O2/c1-2-3-11-24-22(28)18-26-14-16-27(17-15-26)23(29)19-25-12-9-21(10-13-25)20-7-5-4-6-8-20/h4-9H,2-3,10-19H2,1H3,(H,24,28)/p+2.
What are the key properties of N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide?
N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 400.57 g/mol, XLogP of -1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8754222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).