[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate

C38H66N2O3 — CID 90872838

IUPAC[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)ONC1=C(C)C(C)(CC)N(OC(C)c2ccccc2)C(C)(CC)C1
InChIInChI=1S/C38H66N2O3/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36(41)42-39-35-31-37(6,9-2)40(38(7,10-3)32(35)4)43-33(5)34-28-25-24-26-29-34/h24-26,28-29,33,39H,8-23,27,30-31H2,1-7H3
InChIKeyCCVYZXWGXNIGHF-UHFFFAOYSA-N
MW598.96 g/mol
LogP11.31
Rot. Bonds23

About [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate

[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate (PubChem CID 90872838) has the molecular formula C38H66N2O3 and a molecular weight of 598.96 g/mol. Its IUPAC name is [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate.

Molecular Properties

Compound Name[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate
PubChem CID90872838
Molecular FormulaC38H66N2O3
Molecular Weight598.96 g/mol
Exact Mass598.51
IUPAC Name[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)ONC1=C(C)C(C)(CC)N(OC(C)c2ccccc2)C(C)(CC)C1
InChIInChI=1S/C38H66N2O3/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36(41)42-39-35-31-37(6,9-2)40(38(7,10-3)32(35)4)43-33(5)34-28-25-24-26-29-34/h24-26,28-29,33,39H,8-23,27,30-31H2,1-7H3
InChIKeyCCVYZXWGXNIGHF-UHFFFAOYSA-N
XLogP11.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate with MolForge

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Related Compounds

[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
CID 21361369
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate
CID 21361323
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] undecanoate
CID 21361324
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]octanamide
CID 22992781
N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide
CID 129394565
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]tridecanamide
CID 22992807
[2,6-diethyl-2,3,3-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] decanoate
CID 141020114
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
(2-methylanilino) hexanoate
CID 174905248
6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid
CID 21361380
benzhydryl hexacosanoate
CID 23119643

Frequently Asked Questions

What is the IUPAC name of [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate?
The IUPAC name of [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate (CID 90872838) is [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate.
What is the SMILES notation for [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate?
The canonical SMILES for [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)ONC1=C(C)C(C)(CC)N(OC(C)c2ccccc2)C(C)(CC)C1.
What is the InChIKey of [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate?
The InChIKey is CCVYZXWGXNIGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N2O3/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36(41)42-39-35-31-37(6,9-2)40(38(7,10-3)32(35)4)43-33(5)34-28-25-24-26-29-34/h24-26,28-29,33,39H,8-23,27,30-31H2,1-7H3.
What are the key properties of [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate?
[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate has a molecular weight of 598.96 g/mol, XLogP of 11.31, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate is sourced from PubChem (CID 90872838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).