7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

C21H34N2O — CID 10382001

IUPAC7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C21H34N2O/c1-18(2)23-14-9-19-7-8-21(17-20(19)10-15-23)24-16-6-13-22-11-4-3-5-12-22/h7-8,17-18H,3-6,9-16H2,1-2H3
InChIKeyYCKLJVDBGOAMJJ-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.75
Rot. Bonds6

About 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10382001) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10382001
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C21H34N2O/c1-18(2)23-14-9-19-7-8-21(17-20(19)10-15-23)24-16-6-13-22-11-4-3-5-12-22/h7-8,17-18H,3-6,9-16H2,1-2H3
InChIKeyYCKLJVDBGOAMJJ-UHFFFAOYSA-N
XLogP3.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 10382001) is 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1.
What is the InChIKey of 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is YCKLJVDBGOAMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-18(2)23-14-9-19-7-8-21(17-20(19)10-15-23)24-16-6-13-22-11-4-3-5-12-22/h7-8,17-18H,3-6,9-16H2,1-2H3.
What are the key properties of 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 330.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-piperidin-1-ylpropoxy)-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10382001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).