4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline

C26H32N2O6 — CID 165037981

IUPAC4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCOc1cc(-c2ccc(N(CC3CO3)CC3CO3)c(OC)c2)ccc1N(CC1CO1)CC1CO1
InChIInChI=1S/C26H32N2O6/c1-29-25-7-17(3-5-23(25)27(9-19-13-31-19)10-20-14-32-20)18-4-6-24(26(8-18)30-2)28(11-21-15-33-21)12-22-16-34-22/h3-8,19-22H,9-16H2,1-2H3
InChIKeyNRJDOAALEKZVNN-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.58
Rot. Bonds13

About 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline

4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 165037981) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID165037981
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCOc1cc(-c2ccc(N(CC3CO3)CC3CO3)c(OC)c2)ccc1N(CC1CO1)CC1CO1
InChIInChI=1S/C26H32N2O6/c1-29-25-7-17(3-5-23(25)27(9-19-13-31-19)10-20-14-32-20)18-4-6-24(26(8-18)30-2)28(11-21-15-33-21)12-22-16-34-22/h3-8,19-22H,9-16H2,1-2H3
InChIKeyNRJDOAALEKZVNN-UHFFFAOYSA-N
XLogP2.58
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline (CID 165037981) is 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline is COc1cc(-c2ccc(N(CC3CO3)CC3CO3)c(OC)c2)ccc1N(CC1CO1)CC1CO1.
What is the InChIKey of 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is NRJDOAALEKZVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-29-25-7-17(3-5-23(25)27(9-19-13-31-19)10-20-14-32-20)18-4-6-24(26(8-18)30-2)28(11-21-15-33-21)12-22-16-34-22/h3-8,19-22H,9-16H2,1-2H3.
What are the key properties of 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline?
4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 468.55 g/mol, XLogP of 2.58, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(oxiran-2-ylmethyl)amino]-3-methoxyphenyl]-2-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 165037981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).