benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate

C29H42N2O5 — CID 66875118

IUPACbenzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
SMILESCOc1ccc(COCCCCCCCC(=O)NC(CC(=O)OCc2ccccc2)CN(C)C)cc1
InChIInChI=1S/C29H42N2O5/c1-31(2)21-26(20-29(33)36-23-24-12-8-7-9-13-24)30-28(32)14-10-5-4-6-11-19-35-22-25-15-17-27(34-3)18-16-25/h7-9,12-13,15-18,26H,4-6,10-11,14,19-23H2,1-3H3,(H,30,32)
InChIKeyPVKSKJMKLZIFIX-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.73
Rot. Bonds18

About benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate

benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate (PubChem CID 66875118) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
PubChem CID66875118
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Namebenzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
SMILESCOc1ccc(COCCCCCCCC(=O)NC(CC(=O)OCc2ccccc2)CN(C)C)cc1
InChIInChI=1S/C29H42N2O5/c1-31(2)21-26(20-29(33)36-23-24-12-8-7-9-13-24)30-28(32)14-10-5-4-6-11-19-35-22-25-15-17-27(34-3)18-16-25/h7-9,12-13,15-18,26H,4-6,10-11,14,19-23H2,1-3H3,(H,30,32)
InChIKeyPVKSKJMKLZIFIX-UHFFFAOYSA-N
XLogP4.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.73
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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Related Compounds

benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
CID 66875645
benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910892
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147
benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
5-[(4-methoxyphenyl)methoxy]pentanehydrazide
CID 63575038
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate?
The IUPAC name of benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate (CID 66875118) is benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate?
The canonical SMILES for benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate is COc1ccc(COCCCCCCCC(=O)NC(CC(=O)OCc2ccccc2)CN(C)C)cc1.
What is the InChIKey of benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate?
The InChIKey is PVKSKJMKLZIFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-31(2)21-26(20-29(33)36-23-24-12-8-7-9-13-24)30-28(32)14-10-5-4-6-11-19-35-22-25-15-17-27(34-3)18-16-25/h7-9,12-13,15-18,26H,4-6,10-11,14,19-23H2,1-3H3,(H,30,32).
What are the key properties of benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate?
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate has a molecular weight of 498.66 g/mol, XLogP of 4.73, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate is sourced from PubChem (CID 66875118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).