3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide

C30H48N2O7 — CID 88621988

IUPAC3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)N(CCCCOCC1CO1)CCCCOCC1CO1)NCCCCOCC1CO1
InChIInChI=1S/C30H48N2O7/c33-30(31-12-4-7-15-34-19-26-22-37-26)18-29(25-10-2-1-3-11-25)32(13-5-8-16-35-20-27-23-38-27)14-6-9-17-36-21-28-24-39-28/h1-3,10-11,26-29H,4-9,12-24H2,(H,31,33)
InChIKeyQLIGPSJKOAYGCU-UHFFFAOYSA-N
MW548.72 g/mol
LogP3.12
Rot. Bonds25

About 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide

3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide (PubChem CID 88621988) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide
PubChem CID88621988
Molecular FormulaC30H48N2O7
Molecular Weight548.72 g/mol
Exact Mass548.35
IUPAC Name3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)N(CCCCOCC1CO1)CCCCOCC1CO1)NCCCCOCC1CO1
InChIInChI=1S/C30H48N2O7/c33-30(31-12-4-7-15-34-19-26-22-37-26)18-29(25-10-2-1-3-11-25)32(13-5-8-16-35-20-27-23-38-27)14-6-9-17-36-21-28-24-39-28/h1-3,10-11,26-29H,4-9,12-24H2,(H,31,33)
InChIKeyQLIGPSJKOAYGCU-UHFFFAOYSA-N
XLogP3.12
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide?
The IUPAC name of 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide (CID 88621988) is 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide.
What is the SMILES notation for 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide?
The canonical SMILES for 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide is O=C(CC(c1ccccc1)N(CCCCOCC1CO1)CCCCOCC1CO1)NCCCCOCC1CO1.
What is the InChIKey of 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide?
The InChIKey is QLIGPSJKOAYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O7/c33-30(31-12-4-7-15-34-19-26-22-37-26)18-29(25-10-2-1-3-11-25)32(13-5-8-16-35-20-27-23-38-27)14-6-9-17-36-21-28-24-39-28/h1-3,10-11,26-29H,4-9,12-24H2,(H,31,33).
What are the key properties of 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide?
3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide has a molecular weight of 548.72 g/mol, XLogP of 3.12, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(oxiran-2-ylmethoxy)butyl]amino]-N-[4-(oxiran-2-ylmethoxy)butyl]-3-phenylpropanamide is sourced from PubChem (CID 88621988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).