2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine

C26H31NO4 — CID 1376406

IUPAC2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine
SMILESCOc1ccc(CCN(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H31NO4/c1-27(15-14-20-10-12-23(28-2)25(16-20)29-3)18-22-11-13-24(26(17-22)30-4)31-19-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3
InChIKeyXEYYKRJBLPXUCX-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.97
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine

2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine (PubChem CID 1376406) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine
PubChem CID1376406
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine
SMILESCOc1ccc(CCN(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H31NO4/c1-27(15-14-20-10-12-23(28-2)25(16-20)29-3)18-22-11-13-24(26(17-22)30-4)31-19-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3
InChIKeyXEYYKRJBLPXUCX-UHFFFAOYSA-N
XLogP4.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine (CID 1376406) is 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine is COc1ccc(CCN(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine?
The InChIKey is XEYYKRJBLPXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-27(15-14-20-10-12-23(28-2)25(16-20)29-3)18-22-11-13-24(26(17-22)30-4)31-19-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine?
2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine has a molecular weight of 421.54 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 1376406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).