methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride

C32H41ClN2O — CID 159407663

IUPACmethyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride
SMILESC[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccc(C[NH+](C)C(C)(C)c2ccccc2)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C32H40N2O.ClH/c1-24(26-13-7-5-8-14-26)33-31(35)30-18-12-11-17-29(30)27-21-19-25(20-22-27)23-34(4)32(2,3)28-15-9-6-10-16-28;/h5-10,13-16,19-22,24,29-30H,11-12,17-18,23H2,1-4H3,(H,33,35);1H/t24-,29+,30-;/m0./s1
InChIKeyAFWCILIPDAZSOU-MGCAFMJGSA-N
MW505.15 g/mol
LogP2.79
Rot. Bonds8

About methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride

methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride (PubChem CID 159407663) has the molecular formula C32H41ClN2O and a molecular weight of 505.15 g/mol. Its IUPAC name is methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Namemethyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride
PubChem CID159407663
Molecular FormulaC32H41ClN2O
Molecular Weight505.15 g/mol
Exact Mass504.29
IUPAC Namemethyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride
SMILESC[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccc(C[NH+](C)C(C)(C)c2ccccc2)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C32H40N2O.ClH/c1-24(26-13-7-5-8-14-26)33-31(35)30-18-12-11-17-29(30)27-21-19-25(20-22-27)23-34(4)32(2,3)28-15-9-6-10-16-28;/h5-10,13-16,19-22,24,29-30H,11-12,17-18,23H2,1-4H3,(H,33,35);1H/t24-,29+,30-;/m0./s1
InChIKeyAFWCILIPDAZSOU-MGCAFMJGSA-N
XLogP2.79
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.15
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 86595093
trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90904357
2-amino-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 79001242
2-(aminomethyl)-N-[(1R)-1-phenylethyl]cyclopentane-1-carboxamide
CID 79025906
cis-(1R,2R)-2-ethyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 134523880
cis-(1R,2R)-2-ethyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 134523878
2-amino-N-[(1S)-1-phenylethyl]cyclopentane-1-carboxamide
CID 64851455
1-N-tert-butyl-2-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109135625
N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 20600941
trans-(1R,2R)-N-(1-phenylethyl)-2-(5-phenyl-1,2-oxazol-3-yl)cyclopentane-1-carboxamide
CID 45487661
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10279296
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111393

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride?
The IUPAC name of methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride (CID 159407663) is methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride is C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccc(C[NH+](C)C(C)(C)c2ccccc2)cc1)c1ccccc1.[Cl-].
What is the InChIKey of methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride?
The InChIKey is AFWCILIPDAZSOU-MGCAFMJGSA-N. The full InChI is InChI=1S/C32H40N2O.ClH/c1-24(26-13-7-5-8-14-26)33-31(35)30-18-12-11-17-29(30)27-21-19-25(20-22-27)23-34(4)32(2,3)28-15-9-6-10-16-28;/h5-10,13-16,19-22,24,29-30H,11-12,17-18,23H2,1-4H3,(H,33,35);1H/t24-,29+,30-;/m0./s1.
What are the key properties of methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride?
methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride has a molecular weight of 505.15 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 159407663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).