[2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C27H38N2O3 — CID 19024016

IUPAC[2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCN(CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1
InChIInChI=1S/C27H38N2O3/c1-9-10-13-29(24-15-17(2)14-18(3)28-24)16-27(8)12-11-23-21(6)25(31-22(7)30)19(4)20(5)26(23)32-27/h14-15H,9-13,16H2,1-8H3
InChIKeyUVDAYSVODOYQSO-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.94
Rot. Bonds7

About [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19024016) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19024016
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name[2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCN(CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1
InChIInChI=1S/C27H38N2O3/c1-9-10-13-29(24-15-17(2)14-18(3)28-24)16-27(8)12-11-23-21(6)25(31-22(7)30)19(4)20(5)26(23)32-27/h14-15H,9-13,16H2,1-8H3
InChIKeyUVDAYSVODOYQSO-UHFFFAOYSA-N
XLogP5.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19024016) is [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CCCCN(CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1.
What is the InChIKey of [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is UVDAYSVODOYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-9-10-13-29(24-15-17(2)14-18(3)28-24)16-27(8)12-11-23-21(6)25(31-22(7)30)19(4)20(5)26(23)32-27/h14-15H,9-13,16H2,1-8H3.
What are the key properties of [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 438.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19024016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).