5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

About 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 53032638) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name	5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID	53032638
Molecular Formula	C21H25ClN2O2
Molecular Weight	372.90 g/mol
Exact Mass	372.16
IUPAC Name	5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILES	CCC1Cn2c(C(=O)NCCC3=CCCCC3)cc3c(Cl)ccc(c32)O1
InChI	InChI=1S/C21H25ClN2O2/c1-2-15-13-24-18(12-16-17(22)8-9-19(26-15)20(16)24)21(25)23-11-10-14-6-4-3-5-7-14/h6,8-9,12,15H,2-5,7,10-11,13H2,1H3,(H,23,25)
InChIKey	FXKZYPVANKVWHM-UHFFFAOYSA-N
XLogP	5.09
TPSA	43.26 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 53032638) is 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CCC1Cn2c(C(=O)NCCC3=CCCCC3)cc3c(Cl)ccc(c32)O1.

What is the InChIKey of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The InChIKey is FXKZYPVANKVWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-2-15-13-24-18(12-16-17(22)8-9-19(26-15)20(16)24)21(25)23-11-10-14-6-4-3-5-7-14/h6,8-9,12,15H,2-5,7,10-11,13H2,1H3,(H,23,25).

What are the key properties of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 372.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 53032638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).