N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine

C34H47N3O4 — CID 121452791

IUPACN-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine
SMILESCCOc1cccc(-c2cccc(COc3cc(OC)c(CNC(C)(C)CC4CN(C)CCN4)c(OC)c3)c2C)c1
InChIInChI=1S/C34H47N3O4/c1-8-40-28-13-9-11-25(17-28)30-14-10-12-26(24(30)2)23-41-29-18-32(38-6)31(33(19-29)39-7)21-36-34(3,4)20-27-22-37(5)16-15-35-27/h9-14,17-19,27,35-36H,8,15-16,20-23H2,1-7H3
InChIKeyAJGNEPDATXKCCD-UHFFFAOYSA-N
MW561.77 g/mol
LogP5.82
Rot. Bonds13

About N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine

N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine (PubChem CID 121452791) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine.

Molecular Properties

Compound NameN-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine
PubChem CID121452791
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC NameN-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine
SMILESCCOc1cccc(-c2cccc(COc3cc(OC)c(CNC(C)(C)CC4CN(C)CCN4)c(OC)c3)c2C)c1
InChIInChI=1S/C34H47N3O4/c1-8-40-28-13-9-11-25(17-28)30-14-10-12-26(24(30)2)23-41-29-18-32(38-6)31(33(19-29)39-7)21-36-34(3,4)20-27-22-37(5)16-15-35-27/h9-14,17-19,27,35-36H,8,15-16,20-23H2,1-7H3
InChIKeyAJGNEPDATXKCCD-UHFFFAOYSA-N
XLogP5.82
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine?
The IUPAC name of N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine (CID 121452791) is N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine.
What is the SMILES notation for N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine?
The canonical SMILES for N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine is CCOc1cccc(-c2cccc(COc3cc(OC)c(CNC(C)(C)CC4CN(C)CCN4)c(OC)c3)c2C)c1.
What is the InChIKey of N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine?
The InChIKey is AJGNEPDATXKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-8-40-28-13-9-11-25(17-28)30-14-10-12-26(24(30)2)23-41-29-18-32(38-6)31(33(19-29)39-7)21-36-34(3,4)20-27-22-37(5)16-15-35-27/h9-14,17-19,27,35-36H,8,15-16,20-23H2,1-7H3.
What are the key properties of N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine?
N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine has a molecular weight of 561.77 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine is sourced from PubChem (CID 121452791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).