6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione

C23H35NO2 — CID 162144649

IUPAC6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1CC(=O)C(CC(=O)CN)Cc1ccccc1
InChIInChI=1S/C23H35NO2/c1-16(2)22-10-9-17(3)11-19(22)14-23(26)20(13-21(25)15-24)12-18-7-5-4-6-8-18/h4-8,16-17,19-20,22H,9-15,24H2,1-3H3/t17-,19+,20?,22+/m1/s1
InChIKeyUTYXJLBXTHNEAP-PTOJBALGSA-N
MW357.54 g/mol
LogP4.43
Rot. Bonds9

About 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione

6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione (PubChem CID 162144649) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione.

Molecular Properties

Compound Name6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione
PubChem CID162144649
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1CC(=O)C(CC(=O)CN)Cc1ccccc1
InChIInChI=1S/C23H35NO2/c1-16(2)22-10-9-17(3)11-19(22)14-23(26)20(13-21(25)15-24)12-18-7-5-4-6-8-18/h4-8,16-17,19-20,22H,9-15,24H2,1-3H3/t17-,19+,20?,22+/m1/s1
InChIKeyUTYXJLBXTHNEAP-PTOJBALGSA-N
XLogP4.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione with MolForge

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Related Compounds

2-amino-N-[4-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-oxo-1-phenylbutan-2-yl]acetamide
CID 139483101
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
CID 69148390
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
CID 139246703
[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene
CID 626091
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
(2S)-1-N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylpropane-1,2-diamine
CID 66573625
2-methyl-N-[(2S)-1-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 22849622

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione?
The IUPAC name of 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione (CID 162144649) is 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione.
What is the SMILES notation for 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione?
The canonical SMILES for 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1CC(=O)C(CC(=O)CN)Cc1ccccc1.
What is the InChIKey of 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione?
The InChIKey is UTYXJLBXTHNEAP-PTOJBALGSA-N. The full InChI is InChI=1S/C23H35NO2/c1-16(2)22-10-9-17(3)11-19(22)14-23(26)20(13-21(25)15-24)12-18-7-5-4-6-8-18/h4-8,16-17,19-20,22H,9-15,24H2,1-3H3/t17-,19+,20?,22+/m1/s1.
What are the key properties of 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione?
6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione has a molecular weight of 357.54 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-benzyl-1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hexane-2,5-dione is sourced from PubChem (CID 162144649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).