N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide

C29H36N2O5 — CID 121452783

IUPACN-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide
SMILESCCOc1cccc(-c2cccc(COc3cc(OC)c(CNCCNC(C)=O)c(OC)c3)c2C)c1
InChIInChI=1S/C29H36N2O5/c1-6-35-24-11-7-9-22(15-24)26-12-8-10-23(20(26)2)19-36-25-16-28(33-4)27(29(17-25)34-5)18-30-13-14-31-21(3)32/h7-12,15-17,30H,6,13-14,18-19H2,1-5H3,(H,31,32)
InChIKeyHUDCMLVCJUTNQL-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.88
Rot. Bonds13

About N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide

N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide (PubChem CID 121452783) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide
PubChem CID121452783
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC NameN-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide
SMILESCCOc1cccc(-c2cccc(COc3cc(OC)c(CNCCNC(C)=O)c(OC)c3)c2C)c1
InChIInChI=1S/C29H36N2O5/c1-6-35-24-11-7-9-22(15-24)26-12-8-10-23(20(26)2)19-36-25-16-28(33-4)27(29(17-25)34-5)18-30-13-14-31-21(3)32/h7-12,15-17,30H,6,13-14,18-19H2,1-5H3,(H,31,32)
InChIKeyHUDCMLVCJUTNQL-UHFFFAOYSA-N
XLogP4.88
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide (CID 121452783) is N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide is CCOc1cccc(-c2cccc(COc3cc(OC)c(CNCCNC(C)=O)c(OC)c3)c2C)c1.
What is the InChIKey of N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide?
The InChIKey is HUDCMLVCJUTNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-6-35-24-11-7-9-22(15-24)26-12-8-10-23(20(26)2)19-36-25-16-28(33-4)27(29(17-25)34-5)18-30-13-14-31-21(3)32/h7-12,15-17,30H,6,13-14,18-19H2,1-5H3,(H,31,32).
What are the key properties of N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide?
N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 121452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).