2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid

C22H29N3O5 — CID 86703953

IUPAC2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid
SMILESCCc1cn2c(n1)C(OC1CCN(C)CC1)c1ccccc1CC2.O=C(O)C(=O)O
InChIInChI=1S/C20H27N3O.C2H2O4/c1-3-16-14-23-13-8-15-6-4-5-7-18(15)19(20(23)21-16)24-17-9-11-22(2)12-10-17;3-1(4)2(5)6/h4-7,14,17,19H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHLABXGUBZUGTKE-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.36
Rot. Bonds3

About 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid

2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid (PubChem CID 86703953) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid.

Molecular Properties

Compound Name2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid
PubChem CID86703953
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid
SMILESCCc1cn2c(n1)C(OC1CCN(C)CC1)c1ccccc1CC2.O=C(O)C(=O)O
InChIInChI=1S/C20H27N3O.C2H2O4/c1-3-16-14-23-13-8-15-6-4-5-7-18(15)19(20(23)21-16)24-17-9-11-22(2)12-10-17;3-1(4)2(5)6/h4-7,14,17,19H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHLABXGUBZUGTKE-UHFFFAOYSA-N
XLogP2.36
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid?
The IUPAC name of 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid (CID 86703953) is 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid.
What is the SMILES notation for 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid?
The canonical SMILES for 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid is CCc1cn2c(n1)C(OC1CCN(C)CC1)c1ccccc1CC2.O=C(O)C(=O)O.
What is the InChIKey of 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid?
The InChIKey is HLABXGUBZUGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.C2H2O4/c1-3-16-14-23-13-8-15-6-4-5-7-18(15)19(20(23)21-16)24-17-9-11-22(2)12-10-17;3-1(4)2(5)6/h4-7,14,17,19H,3,8-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid?
2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid has a molecular weight of 415.49 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid is sourced from PubChem (CID 86703953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).