2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid

C20H27N3O5 — CID 67763614

IUPAC2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid
SMILESCC(C)(NCC(O)COc1cccc(N)c1N)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H27N3O5/c1-20(2,13-6-8-15(9-7-13)27-12-18(25)26)23-10-14(24)11-28-17-5-3-4-16(21)19(17)22/h3-9,14,23-24H,10-12,21-22H2,1-2H3,(H,25,26)
InChIKeyQQVUQROHEHRVQF-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.58
Rot. Bonds10

About 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid

2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid (PubChem CID 67763614) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid
PubChem CID67763614
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid
SMILESCC(C)(NCC(O)COc1cccc(N)c1N)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H27N3O5/c1-20(2,13-6-8-15(9-7-13)27-12-18(25)26)23-10-14(24)11-28-17-5-3-4-16(21)19(17)22/h3-9,14,23-24H,10-12,21-22H2,1-2H3,(H,25,26)
InChIKeyQQVUQROHEHRVQF-UHFFFAOYSA-N
XLogP1.58
TPSA140.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid (CID 67763614) is 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid is CC(C)(NCC(O)COc1cccc(N)c1N)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid?
The InChIKey is QQVUQROHEHRVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,13-6-8-15(9-7-13)27-12-18(25)26)23-10-14(24)11-28-17-5-3-4-16(21)19(17)22/h3-9,14,23-24H,10-12,21-22H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid?
2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 1.58, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-(2,3-diaminophenoxy)-2-hydroxypropyl]amino]propan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 67763614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).