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

C23H38N2O5 — CID 66910892

IUPAC3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCOc1ccc(COCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc1
InChIInChI=1S/C23H38N2O5/c1-25(2,3)17-20(16-23(27)28)24-22(26)10-8-6-5-7-9-15-30-18-19-11-13-21(29-4)14-12-19/h11-14,20H,5-10,15-18H2,1-4H3,(H-,24,26,27,28)
InChIKeyHBCVZHLRMOOWIP-UHFFFAOYSA-N
MW422.57 g/mol
LogP1.88
Rot. Bonds16

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

3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 66910892) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID66910892
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCOc1ccc(COCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc1
InChIInChI=1S/C23H38N2O5/c1-25(2,3)17-20(16-23(27)28)24-22(26)10-8-6-5-7-9-15-30-18-19-11-13-21(29-4)14-12-19/h11-14,20H,5-10,15-18H2,1-4H3,(H-,24,26,27,28)
InChIKeyHBCVZHLRMOOWIP-UHFFFAOYSA-N
XLogP1.88
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910854
[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
CID 66910868
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
5-[(4-methoxyphenyl)methoxy]pentanehydrazide
CID 63575038
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
N'-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanimidamide
CID 54965654

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate (CID 66910892) is 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate is COc1ccc(COCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc1.
What is the InChIKey of 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is HBCVZHLRMOOWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-25(2,3)17-20(16-23(27)28)24-22(26)10-8-6-5-7-9-15-30-18-19-11-13-21(29-4)14-12-19/h11-14,20H,5-10,15-18H2,1-4H3,(H-,24,26,27,28).
What are the key properties of 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate?
3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 422.57 g/mol, XLogP of 1.88, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 66910892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).