4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol

C20H26N2O — CID 67161107

IUPAC4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1(Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CCNCC1
InChIInChI=1S/C20H26N2O/c23-20(8-10-21-11-9-20)15-16-4-5-17-6-12-22(19-2-1-3-19)13-7-18(17)14-16/h1-5,14,21,23H,6-13,15H2
InChIKeyWEPRHCSNYCEJHQ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.20
Rot. Bonds3

About 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol

4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol (PubChem CID 67161107) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol
PubChem CID67161107
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1(Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CCNCC1
InChIInChI=1S/C20H26N2O/c23-20(8-10-21-11-9-20)15-16-4-5-17-6-12-22(19-2-1-3-19)13-7-18(17)14-16/h1-5,14,21,23H,6-13,15H2
InChIKeyWEPRHCSNYCEJHQ-UHFFFAOYSA-N
XLogP2.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol (CID 67161107) is 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol is OC1(Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CCNCC1.
What is the InChIKey of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol?
The InChIKey is WEPRHCSNYCEJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c23-20(8-10-21-11-9-20)15-16-4-5-17-6-12-22(19-2-1-3-19)13-7-18(17)14-16/h1-5,14,21,23H,6-13,15H2.
What are the key properties of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol?
4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol has a molecular weight of 310.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 67161107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).