[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate

C26H36N2O2 — CID 21017816

IUPAC[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
SMILESCCCCCCN1CC[C@](C)(c2cccc(OC(=O)c3ccccc3N)c2)[C@@H](C)C1
InChIInChI=1S/C26H36N2O2/c1-4-5-6-9-16-28-17-15-26(3,20(2)19-28)21-11-10-12-22(18-21)30-25(29)23-13-7-8-14-24(23)27/h7-8,10-14,18,20H,4-6,9,15-17,19,27H2,1-3H3/t20-,26-/m0/s1
InChIKeyNJKACFLVWNKZIB-FNZWTVRRSA-N
MW408.59 g/mol
LogP5.67
Rot. Bonds8

About [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate

[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate (PubChem CID 21017816) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate.

Molecular Properties

Compound Name[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
PubChem CID21017816
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
SMILESCCCCCCN1CC[C@](C)(c2cccc(OC(=O)c3ccccc3N)c2)[C@@H](C)C1
InChIInChI=1S/C26H36N2O2/c1-4-5-6-9-16-28-17-15-26(3,20(2)19-28)21-11-10-12-22(18-21)30-25(29)23-13-7-8-14-24(23)27/h7-8,10-14,18,20H,4-6,9,15-17,19,27H2,1-3H3/t20-,26-/m0/s1
InChIKeyNJKACFLVWNKZIB-FNZWTVRRSA-N
XLogP5.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897408
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
CID 22707889
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
CID 18404418
1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-3-one;hydrochloride
CID 19933912
1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
CID 22707937
2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897406
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate?
The IUPAC name of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate (CID 21017816) is [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate.
What is the SMILES notation for [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate?
The canonical SMILES for [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate is CCCCCCN1CC[C@](C)(c2cccc(OC(=O)c3ccccc3N)c2)[C@@H](C)C1.
What is the InChIKey of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate?
The InChIKey is NJKACFLVWNKZIB-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-4-5-6-9-16-28-17-15-26(3,20(2)19-28)21-11-10-12-22(18-21)30-25(29)23-13-7-8-14-24(23)27/h7-8,10-14,18,20H,4-6,9,15-17,19,27H2,1-3H3/t20-,26-/m0/s1.
What are the key properties of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate?
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate has a molecular weight of 408.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate is sourced from PubChem (CID 21017816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).