[2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C30H42N2O4 — CID 19023963

IUPAC[2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCCCN(C(=O)CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1
InChIInChI=1S/C30H42N2O4/c1-9-10-11-12-15-32(26-17-19(2)16-20(3)31-26)27(34)18-30(8)14-13-25-23(6)28(35-24(7)33)21(4)22(5)29(25)36-30/h16-17H,9-15,18H2,1-8H3
InChIKeyUFONLGRNJROPDN-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.64
Rot. Bonds9

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

[2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19023963) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19023963
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name[2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCCCN(C(=O)CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1
InChIInChI=1S/C30H42N2O4/c1-9-10-11-12-15-32(26-17-19(2)16-20(3)31-26)27(34)18-30(8)14-13-25-23(6)28(35-24(7)33)21(4)22(5)29(25)36-30/h16-17H,9-15,18H2,1-8H3
InChIKeyUFONLGRNJROPDN-UHFFFAOYSA-N
XLogP6.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19023963) is [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CCCCCCN(C(=O)CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1.
What is the InChIKey of [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is UFONLGRNJROPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-9-10-11-12-15-32(26-17-19(2)16-20(3)31-26)27(34)18-30(8)14-13-25-23(6)28(35-24(7)33)21(4)22(5)29(25)36-30/h16-17H,9-15,18H2,1-8H3.
What are the key properties of [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 494.68 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4,6-dimethyl-2-pyridinyl)-hexylamino]-2-oxoethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19023963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).