5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol

C43H45BrN2O3 — CID 142818324

About 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol

5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol (PubChem CID 142818324) has the molecular formula C43H45BrN2O3 and a molecular weight of 717.75 g/mol. Its IUPAC name is 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol.

Molecular Properties

• Compound Name: 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol
• PubChem CID: 142818324
• Molecular Formula: C43H45BrN2O3
• Molecular Weight: 717.75 g/mol
• Exact Mass: 716.26
• IUPAC Name: 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol
• SMILES: C=Cc1cc(OC)cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(O)c(O)c(CCC)c5)c4)c4ccc(Br)cc4)CC3)c2)c1
• InChI: InChI=1S/C43H45BrN2O3/c1-4-8-35-25-37(27-42(47)43(35)48)34-12-7-10-32(23-34)29-46(39-15-13-38(44)14-16-39)40-17-19-45(20-18-40)28-31-9-6-11-33(22-31)36-21-30(5-2)24-41(26-36)49-3/h5-7,9-16,21-27,40,47-48H,2,4,8,17-20,28-29H2,1,3H3
• InChIKey: NWIGCPHKWICDGY-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol?

The IUPAC name of 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol (CID 142818324) is 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol.

What is the SMILES notation for 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol?

The canonical SMILES for 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol is C=Cc1cc(OC)cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(O)c(O)c(CCC)c5)c4)c4ccc(Br)cc4)CC3)c2)c1.

What is the InChIKey of 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol?

The InChIKey is NWIGCPHKWICDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45BrN2O3/c1-4-8-35-25-37(27-42(47)43(35)48)34-12-7-10-32(23-34)29-46(39-15-13-38(44)14-16-39)40-17-19-45(20-18-40)28-31-9-6-11-33(22-31)36-21-30(5-2)24-41(26-36)49-3/h5-7,9-16,21-27,40,47-48H,2,4,8,17-20,28-29H2,1,3H3.

What are the key properties of 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol?

5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol has a molecular weight of 717.75 g/mol, XLogP of 10.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-bromo-N-[1-[[3-(3-ethenyl-5-methoxyphenyl)phenyl]methyl]piperidin-4-yl]anilino)methyl]phenyl]-3-propylbenzene-1,2-diol is sourced from PubChem (CID 142818324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).