3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

About 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 155507751) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound Name	3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
PubChem CID	155507751
Molecular Formula	C22H32N2O3
Molecular Weight	372.51 g/mol
Exact Mass	372.24
IUPAC Name	3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILES	CCOCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3C)C[C@]23CC[C@H]1O3
InChI	InChI=1S/C22H32N2O3/c1-3-26-11-9-21(25)23-12-18-19-14-24(13-17-7-5-4-6-16(17)2)15-22(19)10-8-20(18)27-22/h4-7,18-20H,3,8-15H2,1-2H3,(H,23,25)/t18-,19+,20+,22+/m0/s1
InChIKey	BYBPUDDXFIDYSZ-GPQLQYNLSA-N
XLogP	2.52
TPSA	50.80 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

The IUPAC name of 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 155507751) is 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

What is the SMILES notation for 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

The canonical SMILES for 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CCOCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3C)C[C@]23CC[C@H]1O3.

What is the InChIKey of 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

The InChIKey is BYBPUDDXFIDYSZ-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-26-11-9-21(25)23-12-18-19-14-24(13-17-7-5-4-6-16(17)2)15-22(19)10-8-20(18)27-22/h4-7,18-20H,3,8-15H2,1-2H3,(H,23,25)/t18-,19+,20+,22+/m0/s1.

What are the key properties of 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 372.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 155507751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).