2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide

C28H42N2O5 — CID 167241916

IUPAC2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide
SMILESCNC(=O)COCCCOCCOc1ccc(NC(O)CCCCCCc2ccc(C)cc2)cc1
InChIInChI=1S/C28H42N2O5/c1-23-10-12-24(13-11-23)8-5-3-4-6-9-27(31)30-25-14-16-26(17-15-25)35-21-20-33-18-7-19-34-22-28(32)29-2/h10-17,27,30-31H,3-9,18-22H2,1-2H3,(H,29,32)
InChIKeyJKORZJAPCGXJBA-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.47
Rot. Bonds19

About 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide

2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide (PubChem CID 167241916) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide
PubChem CID167241916
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide
SMILESCNC(=O)COCCCOCCOc1ccc(NC(O)CCCCCCc2ccc(C)cc2)cc1
InChIInChI=1S/C28H42N2O5/c1-23-10-12-24(13-11-23)8-5-3-4-6-9-27(31)30-25-14-16-26(17-15-25)35-21-20-33-18-7-19-34-22-28(32)29-2/h10-17,27,30-31H,3-9,18-22H2,1-2H3,(H,29,32)
InChIKeyJKORZJAPCGXJBA-UHFFFAOYSA-N
XLogP4.47
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[2-[3-[4-[2-[[2-[3-[2-(4-methylphenoxy)ethoxy]propoxy]acetyl]amino]ethyl]phenoxy]propoxy]ethoxy]acetamide
CID 134582626
N-methyl-2-[4-(4-methylphenyl)butoxy]acetamide
CID 134579947
N-methyl-2-[3-(4-methylphenyl)propoxy]acetamide
CID 134579946
3-[2-[4-[2-[[1-hydroxy-2-[3-(4-methylphenoxy)propoxy]ethyl]amino]ethyl]phenoxy]ethoxy]-N-methylpropanamide
CID 138656939
N-methyl-4-(4-methylphenoxy)butanamide;N-methyl-2-[2-(4-methylphenyl)ethoxy]acetamide;N-methyl-2-[(4-methylphenyl)methoxy]acetamide
CID 159463012
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969
1-methyl-4-[2-[4-[2-[2-[4-[2-(4-methylphenyl)ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]benzene
CID 139518655
N-methyl-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxymethoxy]propanamide
CID 138657094
4-[2-(4-methylphenoxy)ethoxy]butyl N-methylcarbamate
CID 166004699
2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-methylacetamide;3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxymethoxy]-N-methylpropanamide;2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-N-methylacetamide;2-[2-(2-butoxyethoxy)ethoxy]-N-methylacetamide;N-methyl-4-(4-methylphenoxy)butanamide;N-methyl-2-[4-(4-methylphenoxy)butoxy]acetamide;N-methyl-2-[2-(4-methylphenoxy)ethoxy]acetamide;N-methyl-4-[2-(4-methylphenoxy)ethoxy]butanamide;N-methyl-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]acetamide;N-methyl-2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]acetamide;N-methyl-2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetamide;N-methyl-2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;N-methyl-3-[2-(4-methylphenoxy)ethoxy]propanamide;N-methyl-3-(4-methylphenoxy)propanamide;N-methyl-2-[3-(4-methylphenoxy)propoxy]acetamide;N-methyl-3-[3-(4-methylphenoxy)propoxy]propanamide;N-methyl-2-[2-(4-methylphenyl)ethoxy]acetamide;N-methyl-2-[2-[2-(4-methylphenyl)ethoxy]ethoxy]acetamide;N-methyl-2-[(4-methylphenyl)methoxy]acetamide;N-methyl-2-[2-[(4-methylphenyl)methoxy]ethoxy]acetamide;N-methyl-2-[3-[(4-methylphenyl)methoxy]propoxy]acetamide;N-methyl-3-(4-methylphenyl)propanamide;2-(4-methylphenyl)ethyl N-methylcarbamate
CID 159317433
2-[5-(4-methylphenyl)pentoxy]ethanol
CID 57171652
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide (CID 167241916) is 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide is CNC(=O)COCCCOCCOc1ccc(NC(O)CCCCCCc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide?
The InChIKey is JKORZJAPCGXJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-23-10-12-24(13-11-23)8-5-3-4-6-9-27(31)30-25-14-16-26(17-15-25)35-21-20-33-18-7-19-34-22-28(32)29-2/h10-17,27,30-31H,3-9,18-22H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide?
2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide has a molecular weight of 486.65 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[[1-hydroxy-7-(4-methylphenyl)heptyl]amino]phenoxy]ethoxy]propoxy]-N-methylacetamide is sourced from PubChem (CID 167241916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).