N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide

C22H29ClN3O3+ — CID 9372370

IUPACN-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)COc2ccc(Cl)c3ccccc23)CC1
InChIInChI=1S/C22H28ClN3O3/c1-2-3-10-24-21(27)15-25-11-13-26(14-12-25)22(28)16-29-20-9-8-19(23)17-6-4-5-7-18(17)20/h4-9H,2-3,10-16H2,1H3,(H,24,27)/p+1
InChIKeyYZZLWHWMVNGAKE-UHFFFAOYSA-O
MW418.95 g/mol
LogP1.52
Rot. Bonds8

About N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide

N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9372370) has the molecular formula C22H29ClN3O3+ and a molecular weight of 418.95 g/mol. Its IUPAC name is N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9372370
Molecular FormulaC22H29ClN3O3+
Molecular Weight418.95 g/mol
Exact Mass418.19
IUPAC NameN-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)COc2ccc(Cl)c3ccccc23)CC1
InChIInChI=1S/C22H28ClN3O3/c1-2-3-10-24-21(27)15-25-11-13-26(14-12-25)22(28)16-29-20-9-8-19(23)17-6-4-5-7-18(17)20/h4-9H,2-3,10-16H2,1H3,(H,24,27)/p+1
InChIKeyYZZLWHWMVNGAKE-UHFFFAOYSA-O
XLogP1.52
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 8621562
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N-butyl-2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 18163237
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
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N-(2-methoxyethyl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]acetamide
CID 8541523
[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8756335
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
N-[2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]ethyl]cyclopropanecarboxamide
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2-(4-chloronaphthalen-1-yl)oxy-N-methoxyacetamide
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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide (CID 9372370) is N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide is CCCCNC(=O)C[NH+]1CCN(C(=O)COc2ccc(Cl)c3ccccc23)CC1.
What is the InChIKey of N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is YZZLWHWMVNGAKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28ClN3O3/c1-2-3-10-24-21(27)15-25-11-13-26(14-12-25)22(28)16-29-20-9-8-19(23)17-6-4-5-7-18(17)20/h4-9H,2-3,10-16H2,1H3,(H,24,27)/p+1.
What are the key properties of N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide?
N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9372370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).