2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C37H56N4O8 — CID 59071781

IUPAC2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=NC(C)(C)c2cccc(C(C)(C)NC(=O)OCCOCCOC)c2)c1
InChIInChI=1S/C37H56N4O8/c1-34(2,28-13-11-15-30(25-28)36(5,6)40-32(42)48-23-21-46-19-17-44-9)38-27-39-35(3,4)29-14-12-16-31(26-29)37(7,8)41-33(43)49-24-22-47-20-18-45-10/h11-16,25-26H,17-24H2,1-10H3,(H,40,42)(H,41,43)
InChIKeyZTDMZGXDACGYHT-UHFFFAOYSA-N
MW684.87 g/mol
LogP6.28
Rot. Bonds20

About 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 59071781) has the molecular formula C37H56N4O8 and a molecular weight of 684.87 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate
PubChem CID59071781
Molecular FormulaC37H56N4O8
Molecular Weight684.87 g/mol
Exact Mass684.41
IUPAC Name2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=NC(C)(C)c2cccc(C(C)(C)NC(=O)OCCOCCOC)c2)c1
InChIInChI=1S/C37H56N4O8/c1-34(2,28-13-11-15-30(25-28)36(5,6)40-32(42)48-23-21-46-19-17-44-9)38-27-39-35(3,4)29-14-12-16-31(26-29)37(7,8)41-33(43)49-24-22-47-20-18-45-10/h11-16,25-26H,17-24H2,1-10H3,(H,40,42)(H,41,43)
InChIKeyZTDMZGXDACGYHT-UHFFFAOYSA-N
XLogP6.28
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 59071781) is 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate is COCCOCCOC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=NC(C)(C)c2cccc(C(C)(C)NC(=O)OCCOCCOC)c2)c1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is ZTDMZGXDACGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N4O8/c1-34(2,28-13-11-15-30(25-28)36(5,6)40-32(42)48-23-21-46-19-17-44-9)38-27-39-35(3,4)29-14-12-16-31(26-29)37(7,8)41-33(43)49-24-22-47-20-18-45-10/h11-16,25-26H,17-24H2,1-10H3,(H,40,42)(H,41,43).
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 684.87 g/mol, XLogP of 6.28, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[2-[3-[2-[2-[3-[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 59071781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).