N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C26H35N3O4 — CID 91519262

IUPACN-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCCOCCOc1ccc(NC(=O)N2CC3CC2CN3CCc2ccccc2C)cc1
InChIInChI=1S/C26H35N3O4/c1-20-5-3-4-6-21(20)11-12-28-18-24-17-23(28)19-29(24)26(30)27-22-7-9-25(10-8-22)33-16-15-32-14-13-31-2/h3-10,23-24H,11-19H2,1-2H3,(H,27,30)
InChIKeyMHYKHOYIYXCZRA-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.57
Rot. Bonds11

About N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 91519262) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID91519262
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCCOCCOc1ccc(NC(=O)N2CC3CC2CN3CCc2ccccc2C)cc1
InChIInChI=1S/C26H35N3O4/c1-20-5-3-4-6-21(20)11-12-28-18-24-17-23(28)19-29(24)26(30)27-22-7-9-25(10-8-22)33-16-15-32-14-13-31-2/h3-10,23-24H,11-19H2,1-2H3,(H,27,30)
InChIKeyMHYKHOYIYXCZRA-UHFFFAOYSA-N
XLogP3.57
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 91519262) is N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is COCCOCCOc1ccc(NC(=O)N2CC3CC2CN3CCc2ccccc2C)cc1.
What is the InChIKey of N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MHYKHOYIYXCZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-20-5-3-4-6-21(20)11-12-28-18-24-17-23(28)19-29(24)26(30)27-22-7-9-25(10-8-22)33-16-15-32-14-13-31-2/h3-10,23-24H,11-19H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[2-(2-methylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 91519262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).