2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid

C23H29NO5 — CID 66875886

IUPAC2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CNCCCC2(c3ccccc3)OCCO2)c1)C(=O)O
InChIInChI=1S/C23H29NO5/c1-2-21(22(25)26)29-20-11-6-8-18(16-20)17-24-13-7-12-23(27-14-15-28-23)19-9-4-3-5-10-19/h3-6,8-11,16,21,24H,2,7,12-15,17H2,1H3,(H,25,26)
InChIKeyYEJUHTDHNQTDSS-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.70
Rot. Bonds11

About 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid

2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid (PubChem CID 66875886) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid
PubChem CID66875886
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CNCCCC2(c3ccccc3)OCCO2)c1)C(=O)O
InChIInChI=1S/C23H29NO5/c1-2-21(22(25)26)29-20-11-6-8-18(16-20)17-24-13-7-12-23(27-14-15-28-23)19-9-4-3-5-10-19/h3-6,8-11,16,21,24H,2,7,12-15,17H2,1H3,(H,25,26)
InChIKeyYEJUHTDHNQTDSS-UHFFFAOYSA-N
XLogP3.70
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
CID 70806499
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
2-[2-(benzylamino)ethoxy]butanoic acid
CID 82353059
N-[(3-butan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 54804849
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965
2-(3-methylphenoxy)butanoic acid
CID 4778922
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid (CID 66875886) is 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(CNCCCC2(c3ccccc3)OCCO2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid?
The InChIKey is YEJUHTDHNQTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-2-21(22(25)26)29-20-11-6-8-18(16-20)17-24-13-7-12-23(27-14-15-28-23)19-9-4-3-5-10-19/h3-6,8-11,16,21,24H,2,7,12-15,17H2,1H3,(H,25,26).
What are the key properties of 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid?
2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid has a molecular weight of 399.49 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 66875886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).