1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone

C24H36N2O2 — CID 58277797

IUPAC1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C24H36N2O2/c1-18(27)25-11-7-19(8-12-25)16-24(28)17-20-5-6-21-9-13-26(23-3-2-4-23)14-10-22(21)15-20/h5-6,15,19,23-24,28H,2-4,7-14,16-17H2,1H3
InChIKeyOXQOENCYDBKSKI-UHFFFAOYSA-N
MW384.56 g/mol
LogP3.19
Rot. Bonds5

About 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone

1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone (PubChem CID 58277797) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone
PubChem CID58277797
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C24H36N2O2/c1-18(27)25-11-7-19(8-12-25)16-24(28)17-20-5-6-21-9-13-26(23-3-2-4-23)14-10-22(21)15-20/h5-6,15,19,23-24,28H,2-4,7-14,16-17H2,1H3
InChIKeyOXQOENCYDBKSKI-UHFFFAOYSA-N
XLogP3.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone (CID 58277797) is 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CC(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone?
The InChIKey is OXQOENCYDBKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-18(27)25-11-7-19(8-12-25)16-24(28)17-20-5-6-21-9-13-26(23-3-2-4-23)14-10-22(21)15-20/h5-6,15,19,23-24,28H,2-4,7-14,16-17H2,1H3.
What are the key properties of 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone?
1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone has a molecular weight of 384.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-hydroxypropyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58277797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).