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

C23H36N2O2 — CID 10429386

IUPAC3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCO1)CC2
InChIInChI=1S/C23H36N2O2/c1-2-11-24(12-3-1)13-5-17-26-22-8-7-20-9-14-25(15-10-21(20)18-22)19-23-6-4-16-27-23/h7-8,18,23H,1-6,9-17,19H2
InChIKeyNXSLQNZNLLDVBI-UHFFFAOYSA-N
MW372.55 g/mol
LogP3.52
Rot. Bonds7

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

3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10429386) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10429386
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCO1)CC2
InChIInChI=1S/C23H36N2O2/c1-2-11-24(12-3-1)13-5-17-26-22-8-7-20-9-14-25(15-10-21(20)18-22)19-23-6-4-16-27-23/h7-8,18,23H,1-6,9-17,19H2
InChIKeyNXSLQNZNLLDVBI-UHFFFAOYSA-N
XLogP3.52
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.52
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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Related Compounds

3-(Cyclopropylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 9798145
3-Ethyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 9973087
2-isopropyl-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 9973932
3-(cyclohexylmethyl)-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10000114
3-(Cyclopropylmethyl)-7-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10065106
1-{4-(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yloxy)-piperidin-1-yl]-1-morpholin-4-yl-methanone
CID 10093180
7-(benzyloxy)-3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10244716
3-Cyclobutyl-7-(1-methanesulfonyl-piperidin-4-yloxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10249083
2-Benzyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c] azepine
CID 10339638
2-Ethyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 10381075
3-isopropyl-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10382001
7-Benzyloxy-3-cyclopentyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10426237

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 10429386) is 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCO1)CC2.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is NXSLQNZNLLDVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-2-11-24(12-3-1)13-5-17-26-22-8-7-20-9-14-25(15-10-21(20)18-22)19-23-6-4-16-27-23/h7-8,18,23H,1-6,9-17,19H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 372.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10429386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).