2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid

C21H39F3N2O5 — CID 67672346

IUPAC2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCO[C@@H]1CCC(C)(C)[C@H](OC)[C@H]1NC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C19H38N2O3.C2HF3O2/c1-5-6-7-8-9-10-13-24-15-11-12-19(2,3)18(23-4)17(15)21-16(22)14-20;3-2(4,5)1(6)7/h15,17-18H,5-14,20H2,1-4H3,(H,21,22);(H,6,7)/t15-,17+,18-;/m1./s1
InChIKeyVGKRSCAFOHVNIT-VMJXPXJZSA-N
MW456.55 g/mol
LogP3.64
Rot. Bonds11

About 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid

2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67672346) has the molecular formula C21H39F3N2O5 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID67672346
Molecular FormulaC21H39F3N2O5
Molecular Weight456.55 g/mol
Exact Mass456.28
IUPAC Name2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCO[C@@H]1CCC(C)(C)[C@H](OC)[C@H]1NC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C19H38N2O3.C2HF3O2/c1-5-6-7-8-9-10-13-24-15-11-12-19(2,3)18(23-4)17(15)21-16(22)14-20;3-2(4,5)1(6)7/h15,17-18H,5-14,20H2,1-4H3,(H,21,22);(H,6,7)/t15-,17+,18-;/m1./s1
InChIKeyVGKRSCAFOHVNIT-VMJXPXJZSA-N
XLogP3.64
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone
CID 19699689
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
5-butoxy-N,2,2-trimethylcyclopentan-1-amine
CID 79857081
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
[(2S,3R,4S,5R)-4-methoxy-2-[(E)-non-1-enyl]-5-phenylmethoxyoxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 22856016
2,2-dimethyl-N-propyl-5-(4,4,4-trifluorobutoxy)cyclopentan-1-amine
CID 82789739
methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
CID 79646967
(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid
CID 173063292
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
N-ethyl-6-heptoxy-2,2-dimethylcyclohexan-1-amine
CID 79835866
pentane;2,2,2-trifluoroacetic acid
CID 161039566
tricosyl 2,2,2-trifluoroacetate
CID 14574257

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid (CID 67672346) is 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid is CCCCCCCCO[C@@H]1CCC(C)(C)[C@H](OC)[C@H]1NC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGKRSCAFOHVNIT-VMJXPXJZSA-N. The full InChI is InChI=1S/C19H38N2O3.C2HF3O2/c1-5-6-7-8-9-10-13-24-15-11-12-19(2,3)18(23-4)17(15)21-16(22)14-20;3-2(4,5)1(6)7/h15,17-18H,5-14,20H2,1-4H3,(H,21,22);(H,6,7)/t15-,17+,18-;/m1./s1.
What are the key properties of 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.55 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67672346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).