N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

C19H27N3O2 — CID 75443016

IUPACN-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCC(=O)NCCCNC(=O)N1CC2CCCCC21c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-15(23)20-12-7-13-21-18(24)22-14-17-10-5-6-11-19(17,22)16-8-3-2-4-9-16/h2-4,8-9,17H,5-7,10-14H2,1H3,(H,20,23)(H,21,24)
InChIKeyHZCRRUJNOSTSQE-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.62
Rot. Bonds5

About N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 75443016) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID75443016
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCC(=O)NCCCNC(=O)N1CC2CCCCC21c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-15(23)20-12-7-13-21-18(24)22-14-17-10-5-6-11-19(17,22)16-8-3-2-4-9-16/h2-4,8-9,17H,5-7,10-14H2,1H3,(H,20,23)(H,21,24)
InChIKeyHZCRRUJNOSTSQE-UHFFFAOYSA-N
XLogP2.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 75443016) is N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is CC(=O)NCCCNC(=O)N1CC2CCCCC21c1ccccc1.
What is the InChIKey of N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is HZCRRUJNOSTSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15(23)20-12-7-13-21-18(24)22-14-17-10-5-6-11-19(17,22)16-8-3-2-4-9-16/h2-4,8-9,17H,5-7,10-14H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 75443016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).