N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine

C26H39NO4 — CID 19957685

IUPACN-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
SMILESCOc1cc(C(C)C)c(OCCN(C)Cc2c(C)c(OC)c(C)c(C)c2OC)cc1C
InChIInChI=1S/C26H39NO4/c1-16(2)21-14-23(28-8)17(3)13-24(21)31-12-11-27(7)15-22-20(6)25(29-9)18(4)19(5)26(22)30-10/h13-14,16H,11-12,15H2,1-10H3
InChIKeyMJRZVJUEFCBJGH-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.58
Rot. Bonds10

About N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine

N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine (PubChem CID 19957685) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
PubChem CID19957685
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC NameN-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
SMILESCOc1cc(C(C)C)c(OCCN(C)Cc2c(C)c(OC)c(C)c(C)c2OC)cc1C
InChIInChI=1S/C26H39NO4/c1-16(2)21-14-23(28-8)17(3)13-24(21)31-12-11-27(7)15-22-20(6)25(29-9)18(4)19(5)26(22)30-10/h13-14,16H,11-12,15H2,1-10H3
InChIKeyMJRZVJUEFCBJGH-UHFFFAOYSA-N
XLogP5.58
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine?
The IUPAC name of N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine (CID 19957685) is N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine.
What is the SMILES notation for N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine?
The canonical SMILES for N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine is COc1cc(C(C)C)c(OCCN(C)Cc2c(C)c(OC)c(C)c(C)c2OC)cc1C.
What is the InChIKey of N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine?
The InChIKey is MJRZVJUEFCBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-16(2)21-14-23(28-8)17(3)13-24(21)31-12-11-27(7)15-22-20(6)25(29-9)18(4)19(5)26(22)30-10/h13-14,16H,11-12,15H2,1-10H3.
What are the key properties of N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine?
N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine has a molecular weight of 429.60 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-2-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine is sourced from PubChem (CID 19957685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).