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

C27H42ClN3O5 — CID 145119684

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

(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane (PubChem CID 145119684) has the molecular formula C27H42ClN3O5 and a molecular weight of 524.10 g/mol. Its IUPAC name is (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
• PubChem CID: 145119684
• Molecular Formula: C27H42ClN3O5
• Molecular Weight: 524.10 g/mol
• Exact Mass: 523.28
• IUPAC Name: (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
• SMILES: C/C(N)=C(\CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.CC
• InChI: InChI=1S/C25H36ClN3O5.C2H6/c1-17(27)24(14-30)29(28)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26;1-2/h4-11,20-21,30-32H,12-16,27-28H2,1-3H3;1-2H3/b24-17-
• InChIKey: OVQGZUANXDLZCK-IJVOEZGUSA-N
• XLogP: 3.12
• TPSA: 134.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.10
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane?

The IUPAC name of (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane (CID 145119684) is (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane.

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

The canonical SMILES for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane is C/C(N)=C(\CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.CC.

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

The InChIKey is OVQGZUANXDLZCK-IJVOEZGUSA-N. The full InChI is InChI=1S/C25H36ClN3O5.C2H6/c1-17(27)24(14-30)29(28)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26;1-2/h4-11,20-21,30-32H,12-16,27-28H2,1-3H3;1-2H3/b24-17-;.

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

(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane has a molecular weight of 524.10 g/mol, XLogP of 3.12, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane is sourced from PubChem (CID 145119684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).