[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C25H42N4O2+2 — CID 8995508

IUPAC[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@H](c2ccc(C3CCCCC3)cc2)C(C)C)CC1
InChIInChI=1S/C25H40N4O2/c1-19(2)25(22-11-9-21(10-12-22)20-7-5-4-6-8-20)27-17-24(31)29-15-13-28(14-16-29)18-23(30)26-3/h9-12,19-20,25,27H,4-8,13-18H2,1-3H3,(H,26,30)/p+2/t25-/m0/s1
InChIKeyXIAWFGUBKUEWFN-VWLOTQADSA-P
MW430.64 g/mol
LogP0.47
Rot. Bonds8

About [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8995508) has the molecular formula C25H42N4O2+2 and a molecular weight of 430.64 g/mol. Its IUPAC name is [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8995508
Molecular FormulaC25H42N4O2+2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@H](c2ccc(C3CCCCC3)cc2)C(C)C)CC1
InChIInChI=1S/C25H40N4O2/c1-19(2)25(22-11-9-21(10-12-22)20-7-5-4-6-8-20)27-17-24(31)29-15-13-28(14-16-29)18-23(30)26-3/h9-12,19-20,25,27H,4-8,13-18H2,1-3H3,(H,26,30)/p+2/t25-/m0/s1
InChIKeyXIAWFGUBKUEWFN-VWLOTQADSA-P
XLogP0.47
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8995510
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8834460
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 9129718
[2-(2-acetylhydrazinyl)-2-oxoethyl]-[(1R)-1-(4-cyclohexylphenyl)-2-methylpropyl]azanium
CID 8995490
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923628
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
2-[[(1R)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8995556
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8769494
[(2S)-1-amino-1-oxopropan-2-yl]-[(1R)-1-(4-cyclohexylphenyl)-2-methylpropyl]azanium
CID 8995475
N-[(1S)-1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-piperidin-1-ylacetamide
CID 92968552
2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid
CID 21393949
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8995508) is [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is CNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@H](c2ccc(C3CCCCC3)cc2)C(C)C)CC1.
What is the InChIKey of [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is XIAWFGUBKUEWFN-VWLOTQADSA-P. The full InChI is InChI=1S/C25H40N4O2/c1-19(2)25(22-11-9-21(10-12-22)20-7-5-4-6-8-20)27-17-24(31)29-15-13-28(14-16-29)18-23(30)26-3/h9-12,19-20,25,27H,4-8,13-18H2,1-3H3,(H,26,30)/p+2/t25-/m0/s1.
What are the key properties of [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 430.64 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8995508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).