2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate

C25H33N3O6 — CID 11442812

IUPAC2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-21(29)32-18-17-28(16-14-27-25(31)34-20-23-11-6-3-7-12-23)15-8-13-26-24(30)33-19-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3,(H,26,30)(H,27,31)
InChIKeyHNBJSZSXOYOBNI-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.09
Rot. Bonds14

About 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate

2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate (PubChem CID 11442812) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate
PubChem CID11442812
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-21(29)32-18-17-28(16-14-27-25(31)34-20-23-11-6-3-7-12-23)15-8-13-26-24(30)33-19-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3,(H,26,30)(H,27,31)
InChIKeyHNBJSZSXOYOBNI-UHFFFAOYSA-N
XLogP3.09
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate?
The IUPAC name of 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate (CID 11442812) is 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate?
The canonical SMILES for 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate is CC(=O)OCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate?
The InChIKey is HNBJSZSXOYOBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-21(29)32-18-17-28(16-14-27-25(31)34-20-23-11-6-3-7-12-23)15-8-13-26-24(30)33-19-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate?
2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate has a molecular weight of 471.55 g/mol, XLogP of 3.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate is sourced from PubChem (CID 11442812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).