N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine

C25H30N2O4 — CID 88588349

IUPACN-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
SMILESCC1(N(c2ccc(Cc3ccc(N(C4(C)CO4)C4(C)CO4)cc3)cc2)C2(C)CO2)CO1
InChIInChI=1S/C25H30N2O4/c1-22(14-28-22)26(23(2)15-29-23)20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)27(24(3)16-30-24)25(4)17-31-25/h5-12H,13-17H2,1-4H3
InChIKeyPCBDECXKGVHQNH-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.88
Rot. Bonds8

About N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine

N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine (PubChem CID 88588349) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine.

Molecular Properties

Compound NameN-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
PubChem CID88588349
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
SMILESCC1(N(c2ccc(Cc3ccc(N(C4(C)CO4)C4(C)CO4)cc3)cc2)C2(C)CO2)CO1
InChIInChI=1S/C25H30N2O4/c1-22(14-28-22)26(23(2)15-29-23)20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)27(24(3)16-30-24)25(4)17-31-25/h5-12H,13-17H2,1-4H3
InChIKeyPCBDECXKGVHQNH-UHFFFAOYSA-N
XLogP3.88
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
The IUPAC name of N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine (CID 88588349) is N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine.
What is the SMILES notation for N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
The canonical SMILES for N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine is CC1(N(c2ccc(Cc3ccc(N(C4(C)CO4)C4(C)CO4)cc3)cc2)C2(C)CO2)CO1.
What is the InChIKey of N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
The InChIKey is PCBDECXKGVHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-22(14-28-22)26(23(2)15-29-23)20-9-5-18(6-10-20)13-19-7-11-21(12-8-19)27(24(3)16-30-24)25(4)17-31-25/h5-12H,13-17H2,1-4H3.
What are the key properties of N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine has a molecular weight of 422.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine is sourced from PubChem (CID 88588349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).