2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol

C44H54N4O4 — CID 137124069

IUPAC2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol
SMILESOc1cc(OCCCN2CCCCC2)ccc1/C=N/[C@H](c1ccccc1)[C@@H](/N=C/c1ccc(OCCCN2CCCCC2)cc1O)c1ccccc1
InChIInChI=1S/C44H54N4O4/c49-41-31-39(51-29-13-27-47-23-9-3-10-24-47)21-19-37(41)33-45-43(35-15-5-1-6-16-35)44(36-17-7-2-8-18-36)46-34-38-20-22-40(32-42(38)50)52-30-14-28-48-25-11-4-12-26-48/h1-2,5-8,15-22,31-34,43-44,49-50H,3-4,9-14,23-30H2/b45-33+,46-34+/t43-,44+
InChIKeyRKTFRMHHHHVKEL-ACBLRROESA-N
MW702.94 g/mol
LogP8.63
Rot. Bonds17

About 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol

2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol (PubChem CID 137124069) has the molecular formula C44H54N4O4 and a molecular weight of 702.94 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol.

Molecular Properties

Compound Name2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol
PubChem CID137124069
Molecular FormulaC44H54N4O4
Molecular Weight702.94 g/mol
Exact Mass702.41
IUPAC Name2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol
SMILESOc1cc(OCCCN2CCCCC2)ccc1/C=N/[C@H](c1ccccc1)[C@@H](/N=C/c1ccc(OCCCN2CCCCC2)cc1O)c1ccccc1
InChIInChI=1S/C44H54N4O4/c49-41-31-39(51-29-13-27-47-23-9-3-10-24-47)21-19-37(41)33-45-43(35-15-5-1-6-16-35)44(36-17-7-2-8-18-36)46-34-38-20-22-40(32-42(38)50)52-30-14-28-48-25-11-4-12-26-48/h1-2,5-8,15-22,31-34,43-44,49-50H,3-4,9-14,23-30H2/b45-33+,46-34+/t43-,44+
InChIKeyRKTFRMHHHHVKEL-ACBLRROESA-N
XLogP8.63
TPSA90.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol?
The IUPAC name of 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol (CID 137124069) is 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol.
What is the SMILES notation for 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol?
The canonical SMILES for 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol is Oc1cc(OCCCN2CCCCC2)ccc1/C=N/[C@H](c1ccccc1)[C@@H](/N=C/c1ccc(OCCCN2CCCCC2)cc1O)c1ccccc1.
What is the InChIKey of 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol?
The InChIKey is RKTFRMHHHHVKEL-ACBLRROESA-N. The full InChI is InChI=1S/C44H54N4O4/c49-41-31-39(51-29-13-27-47-23-9-3-10-24-47)21-19-37(41)33-45-43(35-15-5-1-6-16-35)44(36-17-7-2-8-18-36)46-34-38-20-22-40(32-42(38)50)52-30-14-28-48-25-11-4-12-26-48/h1-2,5-8,15-22,31-34,43-44,49-50H,3-4,9-14,23-30H2/b45-33+,46-34+/t43-,44+.
What are the key properties of 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol?
2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol has a molecular weight of 702.94 g/mol, XLogP of 8.63, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol is sourced from PubChem (CID 137124069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).