3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid

C44H45N7O4 — CID 118534794

IUPAC3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NCCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)c1
InChIInChI=1S/C44H45N7O4/c52-43(36-12-11-13-37(27-36)44(53)54)49-22-9-10-23-55-42-25-34(28-50(30-38-14-1-5-18-45-38)31-39-15-2-6-19-46-39)24-35(26-42)29-51(32-40-16-3-7-20-47-40)33-41-17-4-8-21-48-41/h1-8,11-21,24-27H,9-10,22-23,28-33H2,(H,49,52)(H,53,54)
InChIKeyVZYLWUKZKFJERH-UHFFFAOYSA-N
MW735.89 g/mol
LogP6.96
Rot. Bonds20

About 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid

3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid (PubChem CID 118534794) has the molecular formula C44H45N7O4 and a molecular weight of 735.89 g/mol. Its IUPAC name is 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid
PubChem CID118534794
Molecular FormulaC44H45N7O4
Molecular Weight735.89 g/mol
Exact Mass735.35
IUPAC Name3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NCCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)c1
InChIInChI=1S/C44H45N7O4/c52-43(36-12-11-13-37(27-36)44(53)54)49-22-9-10-23-55-42-25-34(28-50(30-38-14-1-5-18-45-38)31-39-15-2-6-19-46-39)24-35(26-42)29-51(32-40-16-3-7-20-47-40)33-41-17-4-8-21-48-41/h1-8,11-21,24-27H,9-10,22-23,28-33H2,(H,49,52)(H,53,54)
InChIKeyVZYLWUKZKFJERH-UHFFFAOYSA-N
XLogP6.96
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid?
The IUPAC name of 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid (CID 118534794) is 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)NCCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)c1.
What is the InChIKey of 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid?
The InChIKey is VZYLWUKZKFJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N7O4/c52-43(36-12-11-13-37(27-36)44(53)54)49-22-9-10-23-55-42-25-34(28-50(30-38-14-1-5-18-45-38)31-39-15-2-6-19-46-39)24-35(26-42)29-51(32-40-16-3-7-20-47-40)33-41-17-4-8-21-48-41/h1-8,11-21,24-27H,9-10,22-23,28-33H2,(H,49,52)(H,53,54).
What are the key properties of 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid?
3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid has a molecular weight of 735.89 g/mol, XLogP of 6.96, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoic acid is sourced from PubChem (CID 118534794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).