N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine

C36H44N2O4 — CID 154475995

IUPACN-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine
SMILESCC(C)(c1ccc(N(CC2CO2)CC2CO2)cc1)c1ccc(C(C)(C)c2ccc(N(CC3CO3)C3COC3)cc2)cc1
InChIInChI=1S/C36H44N2O4/c1-35(2,27-9-13-29(14-10-27)37(17-32-22-40-32)18-33-23-41-33)25-5-7-26(8-6-25)36(3,4)28-11-15-30(16-12-28)38(19-34-24-42-34)31-20-39-21-31/h5-16,31-34H,17-24H2,1-4H3
InChIKeyFQBGKTPECAKUDW-UHFFFAOYSA-N
MW568.76 g/mol
LogP5.55
Rot. Bonds13

About N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine

N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine (PubChem CID 154475995) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine
PubChem CID154475995
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC NameN-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine
SMILESCC(C)(c1ccc(N(CC2CO2)CC2CO2)cc1)c1ccc(C(C)(C)c2ccc(N(CC3CO3)C3COC3)cc2)cc1
InChIInChI=1S/C36H44N2O4/c1-35(2,27-9-13-29(14-10-27)37(17-32-22-40-32)18-33-23-41-33)25-5-7-26(8-6-25)36(3,4)28-11-15-30(16-12-28)38(19-34-24-42-34)31-20-39-21-31/h5-16,31-34H,17-24H2,1-4H3
InChIKeyFQBGKTPECAKUDW-UHFFFAOYSA-N
XLogP5.55
TPSA53.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine?
The IUPAC name of N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine (CID 154475995) is N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine.
What is the SMILES notation for N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine?
The canonical SMILES for N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine is CC(C)(c1ccc(N(CC2CO2)CC2CO2)cc1)c1ccc(C(C)(C)c2ccc(N(CC3CO3)C3COC3)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine?
The InChIKey is FQBGKTPECAKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-35(2,27-9-13-29(14-10-27)37(17-32-22-40-32)18-33-23-41-33)25-5-7-26(8-6-25)36(3,4)28-11-15-30(16-12-28)38(19-34-24-42-34)31-20-39-21-31/h5-16,31-34H,17-24H2,1-4H3.
What are the key properties of N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine?
N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine has a molecular weight of 568.76 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-N-(oxiran-2-ylmethyl)oxetan-3-amine is sourced from PubChem (CID 154475995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).