3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid

C27H41N3O3 — CID 142313575

IUPAC3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid
SMILESCCCN/C=C/C=C\C=N\CC1(C)CCN(Cc2cccc(CCOCCC(=O)O)c2)CC1
InChIInChI=1S/C27H41N3O3/c1-3-14-28-15-5-4-6-16-29-23-27(2)12-17-30(18-13-27)22-25-9-7-8-24(21-25)10-19-33-20-11-26(31)32/h4-9,15-16,21,28H,3,10-14,17-20,22-23H2,1-2H3,(H,31,32)/b6-4-,15-5+,29-16+
InChIKeyGJXISIHRFUWCFV-CJXKPVTMSA-N
MW455.64 g/mol
LogP4.46
Rot. Bonds15

About 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid

3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid (PubChem CID 142313575) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid
PubChem CID142313575
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid
SMILESCCCN/C=C/C=C\C=N\CC1(C)CCN(Cc2cccc(CCOCCC(=O)O)c2)CC1
InChIInChI=1S/C27H41N3O3/c1-3-14-28-15-5-4-6-16-29-23-27(2)12-17-30(18-13-27)22-25-9-7-8-24(21-25)10-19-33-20-11-26(31)32/h4-9,15-16,21,28H,3,10-14,17-20,22-23H2,1-2H3,(H,31,32)/b6-4-,15-5+,29-16+
InChIKeyGJXISIHRFUWCFV-CJXKPVTMSA-N
XLogP4.46
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid (CID 142313575) is 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid is CCCN/C=C/C=C\C=N\CC1(C)CCN(Cc2cccc(CCOCCC(=O)O)c2)CC1.
What is the InChIKey of 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid?
The InChIKey is GJXISIHRFUWCFV-CJXKPVTMSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-3-14-28-15-5-4-6-16-29-23-27(2)12-17-30(18-13-27)22-25-9-7-8-24(21-25)10-19-33-20-11-26(31)32/h4-9,15-16,21,28H,3,10-14,17-20,22-23H2,1-2H3,(H,31,32)/b6-4-,15-5+,29-16+.
What are the key properties of 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid?
3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid has a molecular weight of 455.64 g/mol, XLogP of 4.46, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 142313575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).