3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one

C23H35NO3 — CID 70026011

IUPAC3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one
SMILESCCCN(CCCCC1CCCOC1=O)C1CCc2ccc(OC)cc2C1
InChIInChI=1S/C23H35NO3/c1-3-13-24(14-5-4-7-19-8-6-15-27-23(19)25)21-11-9-18-10-12-22(26-2)17-20(18)16-21/h10,12,17,19,21H,3-9,11,13-16H2,1-2H3
InChIKeyBOLQENPMOYNUEM-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.39
Rot. Bonds9

About 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one

3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one (PubChem CID 70026011) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one.

Molecular Properties

Compound Name3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one
PubChem CID70026011
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one
SMILESCCCN(CCCCC1CCCOC1=O)C1CCc2ccc(OC)cc2C1
InChIInChI=1S/C23H35NO3/c1-3-13-24(14-5-4-7-19-8-6-15-27-23(19)25)21-11-9-18-10-12-22(26-2)17-20(18)16-21/h10,12,17,19,21H,3-9,11,13-16H2,1-2H3
InChIKeyBOLQENPMOYNUEM-UHFFFAOYSA-N
XLogP4.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one?
The IUPAC name of 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one (CID 70026011) is 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one.
What is the SMILES notation for 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one?
The canonical SMILES for 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one is CCCN(CCCCC1CCCOC1=O)C1CCc2ccc(OC)cc2C1.
What is the InChIKey of 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one?
The InChIKey is BOLQENPMOYNUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-13-24(14-5-4-7-19-8-6-15-27-23(19)25)21-11-9-18-10-12-22(26-2)17-20(18)16-21/h10,12,17,19,21H,3-9,11,13-16H2,1-2H3.
What are the key properties of 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one?
3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one has a molecular weight of 373.54 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one is sourced from PubChem (CID 70026011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).