N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide

C28H41N3O4 — CID 167244418

IUPACN-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide
SMILESCOc1cc(CN(C)CCCOc2cccc(NC(C)=O)c2)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C28H41N3O4/c1-22-11-14-31(15-12-22)16-18-35-27-10-9-24(19-28(27)33-4)21-30(3)13-6-17-34-26-8-5-7-25(20-26)29-23(2)32/h5,7-10,19-20,22H,6,11-18,21H2,1-4H3,(H,29,32)
InChIKeySCAHAFIWIFHJMO-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.67
Rot. Bonds13

About N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide

N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide (PubChem CID 167244418) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide
PubChem CID167244418
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC NameN-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide
SMILESCOc1cc(CN(C)CCCOc2cccc(NC(C)=O)c2)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C28H41N3O4/c1-22-11-14-31(15-12-22)16-18-35-27-10-9-24(19-28(27)33-4)21-30(3)13-6-17-34-26-8-5-7-25(20-26)29-23(2)32/h5,7-10,19-20,22H,6,11-18,21H2,1-4H3,(H,29,32)
InChIKeySCAHAFIWIFHJMO-UHFFFAOYSA-N
XLogP4.67
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
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-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide?
The IUPAC name of N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide (CID 167244418) is N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide is COc1cc(CN(C)CCCOc2cccc(NC(C)=O)c2)ccc1OCCN1CCC(C)CC1.
What is the InChIKey of N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide?
The InChIKey is SCAHAFIWIFHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-22-11-14-31(15-12-22)16-18-35-27-10-9-24(19-28(27)33-4)21-30(3)13-6-17-34-26-8-5-7-25(20-26)29-23(2)32/h5,7-10,19-20,22H,6,11-18,21H2,1-4H3,(H,29,32).
What are the key properties of N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide?
N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide has a molecular weight of 483.65 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide is sourced from PubChem (CID 167244418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).