[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium

C25H36N4O2+2 — CID 8641033

IUPAC[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
SMILESCCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccccc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H34N4O2/c1-3-13-26-23(30)19-28-14-16-29(17-15-28)24(31)18-27-25(21-7-5-4-6-8-21)22-11-9-20(2)10-12-22/h4-12,25,27H,3,13-19H2,1-2H3,(H,26,30)/p+2/t25-/m0/s1
InChIKeyLNCHPPBKUYMTDF-VWLOTQADSA-P
MW424.59 g/mol
LogP-0.10
Rot. Bonds9

About [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium

[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium (PubChem CID 8641033) has the molecular formula C25H36N4O2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
PubChem CID8641033
Molecular FormulaC25H36N4O2+2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
SMILESCCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccccc2)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H34N4O2/c1-3-13-26-23(30)19-28-14-16-29(17-15-28)24(31)18-27-25(21-7-5-4-6-8-21)22-11-9-20(2)10-12-22/h4-12,25,27H,3,13-19H2,1-2H3,(H,26,30)/p+2/t25-/m0/s1
InChIKeyLNCHPPBKUYMTDF-VWLOTQADSA-P
XLogP-0.10
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium with MolForge

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Related Compounds

[(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
[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8756335
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8641259
[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640723
benzhydryl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8596519
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
CID 8787586
2-[4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8641041
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9223397
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8769494
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392768

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium (CID 8641033) is [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium is CCCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccccc2)c2ccc(C)cc2)CC1.
What is the InChIKey of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The InChIKey is LNCHPPBKUYMTDF-VWLOTQADSA-P. The full InChI is InChI=1S/C25H34N4O2/c1-3-13-26-23(30)19-28-14-16-29(17-15-28)24(31)18-27-25(21-7-5-4-6-8-21)22-11-9-20(2)10-12-22/h4-12,25,27H,3,13-19H2,1-2H3,(H,26,30)/p+2/t25-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium?
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium has a molecular weight of 424.59 g/mol, XLogP of -0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 8641033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).