1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine

C24H28N2O7 — CID 146095615

IUPAC1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine
SMILESCCOc1cc(CNCC2=CCCOC2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C24H28N2O7/c1-2-31-23-8-17(11-25-12-18-4-3-7-29-13-18)5-6-22(23)32-15-20-10-21(26(27)28)9-19-14-30-16-33-24(19)20/h4-6,8-10,25H,2-3,7,11-16H2,1H3
InChIKeyJDVJVZAEYXCYSD-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.88
Rot. Bonds10

About 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine

1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine (PubChem CID 146095615) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine
PubChem CID146095615
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine
SMILESCCOc1cc(CNCC2=CCCOC2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C24H28N2O7/c1-2-31-23-8-17(11-25-12-18-4-3-7-29-13-18)5-6-22(23)32-15-20-10-21(26(27)28)9-19-14-30-16-33-24(19)20/h4-6,8-10,25H,2-3,7,11-16H2,1H3
InChIKeyJDVJVZAEYXCYSD-UHFFFAOYSA-N
XLogP3.88
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide
CID 98395430
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7919197
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde
CID 7611233
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18168457
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine (CID 146095615) is 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine is CCOc1cc(CNCC2=CCCOC2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine?
The InChIKey is JDVJVZAEYXCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-2-31-23-8-17(11-25-12-18-4-3-7-29-13-18)5-6-22(23)32-15-20-10-21(26(27)28)9-19-14-30-16-33-24(19)20/h4-6,8-10,25H,2-3,7,11-16H2,1H3.
What are the key properties of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine?
1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine has a molecular weight of 456.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 146095615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).