(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane

C28H44ClN3O5 — CID 145119781

About (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane

(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane (PubChem CID 145119781) has the molecular formula C28H44ClN3O5 and a molecular weight of 538.13 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
• PubChem CID: 145119781
• Molecular Formula: C28H44ClN3O5
• Molecular Weight: 538.13 g/mol
• Exact Mass: 537.30
• IUPAC Name: (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
• SMILES: CC.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN(N)/C(C)=C(\N)CO)cc2)cc1Cl
• InChI: InChI=1S/C26H38ClN3O5.C2H6/c1-5-20(32)15-35-25-11-8-19(12-23(25)27)26(3,4)18-6-9-22(10-7-18)34-16-21(33)13-30(29)17(2)24(28)14-31;1-2/h6-12,20-21,31-33H,5,13-16,28-29H2,1-4H3;1-2H3/b24-17-
• InChIKey: NAVBJWXIHDRPRB-IJVOEZGUSA-N
• XLogP: 3.94
• TPSA: 134.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane?

The IUPAC name of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane (CID 145119781) is (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane.

What is the SMILES notation for (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane?

The canonical SMILES for (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane is CC.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN(N)/C(C)=C(\N)CO)cc2)cc1Cl.

What is the InChIKey of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane?

The InChIKey is NAVBJWXIHDRPRB-IJVOEZGUSA-N. The full InChI is InChI=1S/C26H38ClN3O5.C2H6/c1-5-20(32)15-35-25-11-8-19(12-23(25)27)26(3,4)18-6-9-22(10-7-18)34-16-21(33)13-30(29)17(2)24(28)14-31;1-2/h6-12,20-21,31-33H,5,13-16,28-29H2,1-4H3;1-2H3/b24-17-;.

What are the key properties of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane?

(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane has a molecular weight of 538.13 g/mol, XLogP of 3.94, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane is sourced from PubChem (CID 145119781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).