[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate

C34H46N2O6 — CID 59168758

IUPAC[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCOCCOCCOc1ccc(C(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1
InChIInChI=1S/C34H46N2O6/c1-2-39-15-16-40-17-18-41-30-12-10-29(11-13-30)32(28-7-4-3-5-8-28)42-31(37)9-6-14-35-33(38)36-34-22-25-19-26(23-34)21-27(20-25)24-34/h3-5,7-8,10-13,25-27,32H,2,6,9,14-24H2,1H3,(H2,35,36,38)
InChIKeyAFRQIGODKVHGCA-UHFFFAOYSA-N
MW578.75 g/mol
LogP5.80
Rot. Bonds16

About [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate

[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate (PubChem CID 59168758) has the molecular formula C34H46N2O6 and a molecular weight of 578.75 g/mol. Its IUPAC name is [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate
PubChem CID59168758
Molecular FormulaC34H46N2O6
Molecular Weight578.75 g/mol
Exact Mass578.34
IUPAC Name[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate
SMILESCCOCCOCCOc1ccc(C(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1
InChIInChI=1S/C34H46N2O6/c1-2-39-15-16-40-17-18-41-30-12-10-29(11-13-30)32(28-7-4-3-5-8-28)42-31(37)9-6-14-35-33(38)36-34-22-25-19-26(23-34)21-27(20-25)24-34/h3-5,7-8,10-13,25-27,32H,2,6,9,14-24H2,1H3,(H2,35,36,38)
InChIKeyAFRQIGODKVHGCA-UHFFFAOYSA-N
XLogP5.80
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate?
The IUPAC name of [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate (CID 59168758) is [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate.
What is the SMILES notation for [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate?
The canonical SMILES for [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate is CCOCCOCCOc1ccc(C(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc1.
What is the InChIKey of [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate?
The InChIKey is AFRQIGODKVHGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O6/c1-2-39-15-16-40-17-18-41-30-12-10-29(11-13-30)32(28-7-4-3-5-8-28)42-31(37)9-6-14-35-33(38)36-34-22-25-19-26(23-34)21-27(20-25)24-34/h3-5,7-8,10-13,25-27,32H,2,6,9,14-24H2,1H3,(H2,35,36,38).
What are the key properties of [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate?
[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate has a molecular weight of 578.75 g/mol, XLogP of 5.80, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylmethyl] 4-(1-adamantylcarbamoylamino)butanoate is sourced from PubChem (CID 59168758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).