3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine

C23H24N2O4 — CID 100611469

IUPAC3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine
SMILESCOc1cccc([C@@H](NCCCOc2ccc3c(c2)OCO3)c2ccccn2)c1
InChIInChI=1S/C23H24N2O4/c1-26-18-7-4-6-17(14-18)23(20-8-2-3-11-24-20)25-12-5-13-27-19-9-10-21-22(15-19)29-16-28-21/h2-4,6-11,14-15,23,25H,5,12-13,16H2,1H3/t23-/m1/s1
InChIKeyYGYJZMLCZMWZII-HSZRJFAPSA-N
MW392.46 g/mol
LogP3.97
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine

3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine (PubChem CID 100611469) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine
PubChem CID100611469
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine
SMILESCOc1cccc([C@@H](NCCCOc2ccc3c(c2)OCO3)c2ccccn2)c1
InChIInChI=1S/C23H24N2O4/c1-26-18-7-4-6-17(14-18)23(20-8-2-3-11-24-20)25-12-5-13-27-19-9-10-21-22(15-19)29-16-28-21/h2-4,6-11,14-15,23,25H,5,12-13,16H2,1H3/t23-/m1/s1
InChIKeyYGYJZMLCZMWZII-HSZRJFAPSA-N
XLogP3.97
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenoxy)-N-[phenyl(pyridin-2-yl)methyl]propan-1-amine
CID 55625647
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94157484
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[2-(3-methoxyphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113099800
4-(3-methoxyphenoxy)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 2184702
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinoxalin-2-amine
CID 60504727

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine (CID 100611469) is 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine is COc1cccc([C@@H](NCCCOc2ccc3c(c2)OCO3)c2ccccn2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine?
The InChIKey is YGYJZMLCZMWZII-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-26-18-7-4-6-17(14-18)23(20-8-2-3-11-24-20)25-12-5-13-27-19-9-10-21-22(15-19)29-16-28-21/h2-4,6-11,14-15,23,25H,5,12-13,16H2,1H3/t23-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine?
3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine has a molecular weight of 392.46 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine is sourced from PubChem (CID 100611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).