3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal

C18H20N2O3 — CID 135161500

IUPAC3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal
SMILESCNc1nccc(Oc2ccc3c(c2)C(C)CO3)c1CCC=O
InChIInChI=1S/C18H20N2O3/c1-12-11-22-16-6-5-13(10-15(12)16)23-17-7-8-20-18(19-2)14(17)4-3-9-21/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyUWFBFSMDKLPXPF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.54
Rot. Bonds6

About 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal

3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal (PubChem CID 135161500) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal.

Molecular Properties

Compound Name3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal
PubChem CID135161500
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal
SMILESCNc1nccc(Oc2ccc3c(c2)C(C)CO3)c1CCC=O
InChIInChI=1S/C18H20N2O3/c1-12-11-22-16-6-5-13(10-15(12)16)23-17-7-8-20-18(19-2)14(17)4-3-9-21/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyUWFBFSMDKLPXPF-UHFFFAOYSA-N
XLogP3.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal?
The IUPAC name of 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal (CID 135161500) is 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal.
What is the SMILES notation for 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal?
The canonical SMILES for 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal is CNc1nccc(Oc2ccc3c(c2)C(C)CO3)c1CCC=O.
What is the InChIKey of 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal?
The InChIKey is UWFBFSMDKLPXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-11-22-16-6-5-13(10-15(12)16)23-17-7-8-20-18(19-2)14(17)4-3-9-21/h5-10,12H,3-4,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal?
3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal has a molecular weight of 312.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal is sourced from PubChem (CID 135161500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).