2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol

C27H30N4O3 — CID 23109848

IUPAC2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol
SMILESOc1ccccc1C1CC(N(C2CC(c3ccccc3O)N2)C2CC(c3ccccc3O)N2)N1
InChIInChI=1S/C27H30N4O3/c32-22-10-4-1-7-16(22)19-13-25(28-19)31(26-14-20(29-26)17-8-2-5-11-23(17)33)27-15-21(30-27)18-9-3-6-12-24(18)34/h1-12,19-21,25-30,32-34H,13-15H2
InChIKeyNLQBHJCPTUUMKB-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.59
Rot. Bonds6

About 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol

2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol (PubChem CID 23109848) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol
PubChem CID23109848
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol
SMILESOc1ccccc1C1CC(N(C2CC(c3ccccc3O)N2)C2CC(c3ccccc3O)N2)N1
InChIInChI=1S/C27H30N4O3/c32-22-10-4-1-7-16(22)19-13-25(28-19)31(26-14-20(29-26)17-8-2-5-11-23(17)33)27-15-21(30-27)18-9-3-6-12-24(18)34/h1-12,19-21,25-30,32-34H,13-15H2
InChIKeyNLQBHJCPTUUMKB-UHFFFAOYSA-N
XLogP3.59
TPSA100.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol?
The IUPAC name of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol (CID 23109848) is 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol?
The canonical SMILES for 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol is Oc1ccccc1C1CC(N(C2CC(c3ccccc3O)N2)C2CC(c3ccccc3O)N2)N1.
What is the InChIKey of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol?
The InChIKey is NLQBHJCPTUUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-22-10-4-1-7-16(22)19-13-25(28-19)31(26-14-20(29-26)17-8-2-5-11-23(17)33)27-15-21(30-27)18-9-3-6-12-24(18)34/h1-12,19-21,25-30,32-34H,13-15H2.
What are the key properties of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol?
2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol has a molecular weight of 458.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol is sourced from PubChem (CID 23109848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).