N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine

C30H38N2O3 — CID 66993566

IUPACN-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine
SMILESCCCN(Cc1ccc2c(c1)OCCO2)Cc1c(OC)cc(-c2c(CC)cccc2CC)nc1C
InChIInChI=1S/C30H38N2O3/c1-6-14-32(19-22-12-13-27-29(17-22)35-16-15-34-27)20-25-21(4)31-26(18-28(25)33-5)30-23(7-2)10-9-11-24(30)8-3/h9-13,17-18H,6-8,14-16,19-20H2,1-5H3
InChIKeyTZIYPDAVKNYPCZ-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.37
Rot. Bonds10

About N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine

N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine (PubChem CID 66993566) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine
PubChem CID66993566
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC NameN-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine
SMILESCCCN(Cc1ccc2c(c1)OCCO2)Cc1c(OC)cc(-c2c(CC)cccc2CC)nc1C
InChIInChI=1S/C30H38N2O3/c1-6-14-32(19-22-12-13-27-29(17-22)35-16-15-34-27)20-25-21(4)31-26(18-28(25)33-5)30-23(7-2)10-9-11-24(30)8-3/h9-13,17-18H,6-8,14-16,19-20H2,1-5H3
InChIKeyTZIYPDAVKNYPCZ-UHFFFAOYSA-N
XLogP6.37
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine?
The IUPAC name of N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine (CID 66993566) is N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine?
The canonical SMILES for N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine is CCCN(Cc1ccc2c(c1)OCCO2)Cc1c(OC)cc(-c2c(CC)cccc2CC)nc1C.
What is the InChIKey of N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine?
The InChIKey is TZIYPDAVKNYPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-6-14-32(19-22-12-13-27-29(17-22)35-16-15-34-27)20-25-21(4)31-26(18-28(25)33-5)30-23(7-2)10-9-11-24(30)8-3/h9-13,17-18H,6-8,14-16,19-20H2,1-5H3.
What are the key properties of N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine?
N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine has a molecular weight of 474.65 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-1-amine is sourced from PubChem (CID 66993566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).