2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol

C45H59N3O2 — CID 23293552

IUPAC2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol
SMILESCC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIInChI=1S/C45H59N3O2/c1-45(41-21-23-43(49)39(31-41)35-46-26-12-2-3-13-27-46,42-22-24-44(50)40(32-42)36-47-28-14-4-5-15-29-47)25-16-30-48(33-37-17-8-6-9-18-37)34-38-19-10-7-11-20-38/h6-11,17-24,31-32,49-50H,2-5,12-16,25-30,33-36H2,1H3
InChIKeyUEIMMISDNLYGEC-UHFFFAOYSA-N
MW673.99 g/mol
LogP9.64
Rot. Bonds14

About 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol

2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol (PubChem CID 23293552) has the molecular formula C45H59N3O2 and a molecular weight of 673.99 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol
PubChem CID23293552
Molecular FormulaC45H59N3O2
Molecular Weight673.99 g/mol
Exact Mass673.46
IUPAC Name2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol
SMILESCC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIInChI=1S/C45H59N3O2/c1-45(41-21-23-43(49)39(31-41)35-46-26-12-2-3-13-27-46,42-22-24-44(50)40(32-42)36-47-28-14-4-5-15-29-47)25-16-30-48(33-37-17-8-6-9-18-37)34-38-19-10-7-11-20-38/h6-11,17-24,31-32,49-50H,2-5,12-16,25-30,33-36H2,1H3
InChIKeyUEIMMISDNLYGEC-UHFFFAOYSA-N
XLogP9.64
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.99
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol?
The IUPAC name of 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol (CID 23293552) is 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol is CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol?
The InChIKey is UEIMMISDNLYGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N3O2/c1-45(41-21-23-43(49)39(31-41)35-46-26-12-2-3-13-27-46,42-22-24-44(50)40(32-42)36-47-28-14-4-5-15-29-47)25-16-30-48(33-37-17-8-6-9-18-37)34-38-19-10-7-11-20-38/h6-11,17-24,31-32,49-50H,2-5,12-16,25-30,33-36H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol?
2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol has a molecular weight of 673.99 g/mol, XLogP of 9.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-(dibenzylamino)pentan-2-yl]phenol is sourced from PubChem (CID 23293552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).