N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide

C26H35NO2 — CID 991906

IUPACN-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CC[C@H]1CCCC[C@@]1(O)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-25(2,3)27(20-21-12-6-4-7-13-21)24(28)18-17-23-16-10-11-19-26(23,29)22-14-8-5-9-15-22/h4-9,12-15,23,29H,10-11,16-20H2,1-3H3/t23-,26-/m1/s1
InChIKeyHYVBUJLNKMUDJU-ZEQKJWHPSA-N
MW393.57 g/mol
LogP5.67
Rot. Bonds6

About N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide

N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide (PubChem CID 991906) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide
PubChem CID991906
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC NameN-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CC[C@H]1CCCC[C@@]1(O)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-25(2,3)27(20-21-12-6-4-7-13-21)24(28)18-17-23-16-10-11-19-26(23,29)22-14-8-5-9-15-22/h4-9,12-15,23,29H,10-11,16-20H2,1-3H3/t23-,26-/m1/s1
InChIKeyHYVBUJLNKMUDJU-ZEQKJWHPSA-N
XLogP5.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-tert-butyl-3-(2-oxocyclohexyl)propanamide
CID 171989434
methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
CID 100982423
N-benzyl-N-tert-butyl-2-(cyclopropylamino)acetamide
CID 54773142
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548
N-benzyl-1-hydroxy-N-methylcyclohexane-1-carboxamide
CID 71857199
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N-benzyl-N-tert-butylacetamide
CID 23499831
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide?
The IUPAC name of N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide (CID 991906) is N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide?
The canonical SMILES for N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide is CC(C)(C)N(Cc1ccccc1)C(=O)CC[C@H]1CCCC[C@@]1(O)c1ccccc1.
What is the InChIKey of N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide?
The InChIKey is HYVBUJLNKMUDJU-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H35NO2/c1-25(2,3)27(20-21-12-6-4-7-13-21)24(28)18-17-23-16-10-11-19-26(23,29)22-14-8-5-9-15-22/h4-9,12-15,23,29H,10-11,16-20H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide?
N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide has a molecular weight of 393.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide is sourced from PubChem (CID 991906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).