[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium

C23H34N4O3+2 — CID 8756335

IUPAC[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)CC1
InChIInChI=1S/C23H32N4O3/c1-2-3-11-24-21(28)18-26-12-14-27(15-13-26)22(29)17-25-23(20-10-7-16-30-20)19-8-5-4-6-9-19/h4-10,16,23,25H,2-3,11-15,17-18H2,1H3,(H,24,28)/p+2/t23-/m1/s1
InChIKeyGGAUBCIDLLQNNN-HSZRJFAPSA-P
MW414.55 g/mol
LogP-0.42
Rot. Bonds10

About [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium

[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8756335) has the molecular formula C23H34N4O3+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8756335
Molecular FormulaC23H34N4O3+2
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)CC1
InChIInChI=1S/C23H32N4O3/c1-2-3-11-24-21(28)18-26-12-14-27(15-13-26)22(29)17-25-23(20-10-7-16-30-20)19-8-5-4-6-9-19/h4-10,16,23,25H,2-3,11-15,17-18H2,1H3,(H,24,28)/p+2/t23-/m1/s1
InChIKeyGGAUBCIDLLQNNN-HSZRJFAPSA-P
XLogP-0.42
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641033
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641040
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865460
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865450
N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
CID 8621562
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
[(S)-furan-2-yl(phenyl)methyl]-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8755033
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8756295
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide
CID 9372370
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]azanium
CID 8755765
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 9276329

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium (CID 8756335) is [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium is CCCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)CC1.
What is the InChIKey of [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is GGAUBCIDLLQNNN-HSZRJFAPSA-P. The full InChI is InChI=1S/C23H32N4O3/c1-2-3-11-24-21(28)18-26-12-14-27(15-13-26)22(29)17-25-23(20-10-7-16-30-20)19-8-5-4-6-9-19/h4-10,16,23,25H,2-3,11-15,17-18H2,1H3,(H,24,28)/p+2/t23-/m1/s1.
What are the key properties of [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 414.55 g/mol, XLogP of -0.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8756335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).