3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate

C23H39N3O5 — CID 24810828

IUPAC3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCOc1cccc(OCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C23H39N3O5/c1-5-6-7-8-14-30-20-11-9-12-21(17-20)31-15-10-13-24-23(29)25-19(16-22(27)28)18-26(2,3)4/h9,11-12,17,19H,5-8,10,13-16,18H2,1-4H3,(H2-,24,25,27,28,29)
InChIKeyYSBCFGOEUWWDSI-UHFFFAOYSA-N
MW437.58 g/mol
LogP1.93
Rot. Bonds16

About 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate

3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 24810828) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID24810828
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Name3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCOc1cccc(OCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C23H39N3O5/c1-5-6-7-8-14-30-20-11-9-12-21(17-20)31-15-10-13-24-23(29)25-19(16-22(27)28)18-26(2,3)4/h9,11-12,17,19H,5-8,10,13-16,18H2,1-4H3,(H2-,24,25,27,28,29)
InChIKeyYSBCFGOEUWWDSI-UHFFFAOYSA-N
XLogP1.93
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

(3R)-3-[[5-(3-hexoxyphenoxy)pentyl-methylcarbamoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 59294401
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
CID 143927416
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
[3-carboxy-2-[5-(3-hexoxyphenoxy)pentyl-(methylsulfamoyl)amino]propyl]-trimethylazanium
CID 68741933
1-butyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972940
1,3-dihexadecoxybenzene
CID 12686834
N-ethyl-2-(3-pentoxyphenoxy)acetamide
CID 4733263
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078
3-tetradecoxybenzoate
CID 168826216

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate (CID 24810828) is 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate is CCCCCCOc1cccc(OCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1.
What is the InChIKey of 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is YSBCFGOEUWWDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-5-6-7-8-14-30-20-11-9-12-21(17-20)31-15-10-13-24-23(29)25-19(16-22(27)28)18-26(2,3)4/h9,11-12,17,19H,5-8,10,13-16,18H2,1-4H3,(H2-,24,25,27,28,29).
What are the key properties of 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 437.58 g/mol, XLogP of 1.93, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 24810828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).