N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

About N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 20907416) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name	N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID	20907416
Molecular Formula	C24H26ClN3O3
Molecular Weight	439.94 g/mol
Exact Mass	439.17
IUPAC Name	N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILES	CCN(CCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2)Cc1ccccc1
InChI	InChI=1S/C24H26ClN3O3/c1-2-27(15-17-7-4-3-5-8-17)12-6-11-26-24(30)18-16-28-13-14-31-20-10-9-19(25)21(22(20)28)23(18)29/h3-5,7-10,16H,2,6,11-15H2,1H3,(H,26,30)
InChIKey	RURWAXIAUZQSOR-UHFFFAOYSA-N
XLogP	3.69
TPSA	63.57 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 20907416) is N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

What is the SMILES notation for N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The canonical SMILES for N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CCN(CCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2)Cc1ccccc1.

What is the InChIKey of N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The InChIKey is RURWAXIAUZQSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-2-27(15-17-7-4-3-5-8-17)12-6-11-26-24(30)18-16-28-13-14-31-20-10-9-19(25)21(22(20)28)23(18)29/h3-5,7-10,16H,2,6,11-15H2,1H3,(H,26,30).

What are the key properties of N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 20907416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).