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

C25H40N2O — CID 10000114

IUPAC3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C25H40N2O/c1-3-8-22(9-4-1)21-27-17-12-23-10-11-25(20-24(23)13-18-27)28-19-7-16-26-14-5-2-6-15-26/h10-11,20,22H,1-9,12-19,21H2
InChIKeyHJFBPLBJEWOADA-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.92
Rot. Bonds7

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

3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10000114) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10000114
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C25H40N2O/c1-3-8-22(9-4-1)21-27-17-12-23-10-11-25(20-24(23)13-18-27)28-19-7-16-26-14-5-2-6-15-26/h10-11,20,22H,1-9,12-19,21H2
InChIKeyHJFBPLBJEWOADA-UHFFFAOYSA-N
XLogP4.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.92
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 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 10000114) is 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)CC2.
What is the InChIKey of 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is HJFBPLBJEWOADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O/c1-3-8-22(9-4-1)21-27-17-12-23-10-11-25(20-24(23)13-18-27)28-19-7-16-26-14-5-2-6-15-26/h10-11,20,22H,1-9,12-19,21H2.
What are the key properties of 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 384.61 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10000114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).