2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine

C24H33NO6 — CID 11316395

IUPAC2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine
SMILESCCOC(CN[C@@H](COCc1ccccc1)c1cc(OC)c(C)c2c1OCO2)OCC
InChIInChI=1S/C24H33NO6/c1-5-28-22(29-6-2)13-25-20(15-27-14-18-10-8-7-9-11-18)19-12-21(26-4)17(3)23-24(19)31-16-30-23/h7-12,20,22,25H,5-6,13-16H2,1-4H3/t20-/m0/s1
InChIKeyGIIKLOCKGWNRCD-FQEVSTJZSA-N
MW431.53 g/mol
LogP3.98
Rot. Bonds13

About 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine

2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine (PubChem CID 11316395) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine
PubChem CID11316395
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine
SMILESCCOC(CN[C@@H](COCc1ccccc1)c1cc(OC)c(C)c2c1OCO2)OCC
InChIInChI=1S/C24H33NO6/c1-5-28-22(29-6-2)13-25-20(15-27-14-18-10-8-7-9-11-18)19-12-21(26-4)17(3)23-24(19)31-16-30-23/h7-12,20,22,25H,5-6,13-16H2,1-4H3/t20-/m0/s1
InChIKeyGIIKLOCKGWNRCD-FQEVSTJZSA-N
XLogP3.98
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine?
The IUPAC name of 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine (CID 11316395) is 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine.
What is the SMILES notation for 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine?
The canonical SMILES for 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine is CCOC(CN[C@@H](COCc1ccccc1)c1cc(OC)c(C)c2c1OCO2)OCC.
What is the InChIKey of 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine?
The InChIKey is GIIKLOCKGWNRCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33NO6/c1-5-28-22(29-6-2)13-25-20(15-27-14-18-10-8-7-9-11-18)19-12-21(26-4)17(3)23-24(19)31-16-30-23/h7-12,20,22,25H,5-6,13-16H2,1-4H3/t20-/m0/s1.
What are the key properties of 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine?
2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine has a molecular weight of 431.53 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[(1R)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)-2-phenylmethoxyethyl]ethanamine is sourced from PubChem (CID 11316395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).