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

C22H32N2O2 — CID 58277810

IUPAC1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)c2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C22H32N2O2/c1-16(25)23-11-8-18(9-12-23)22(26)20-6-5-17-7-13-24(21-3-2-4-21)14-10-19(17)15-20/h5-6,15,18,21-22,26H,2-4,7-14H2,1H3
InChIKeyKKRIZRAOCOBHGJ-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.93
Rot. Bonds3

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

1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone (PubChem CID 58277810) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone
PubChem CID58277810
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)c2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C22H32N2O2/c1-16(25)23-11-8-18(9-12-23)22(26)20-6-5-17-7-13-24(21-3-2-4-21)14-10-19(17)15-20/h5-6,15,18,21-22,26H,2-4,7-14H2,1H3
InChIKeyKKRIZRAOCOBHGJ-UHFFFAOYSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone (CID 58277810) is 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)c2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
The InChIKey is KKRIZRAOCOBHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-16(25)23-11-8-18(9-12-23)22(26)20-6-5-17-7-13-24(21-3-2-4-21)14-10-19(17)15-20/h5-6,15,18,21-22,26H,2-4,7-14H2,1H3.
What are the key properties of 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone?
1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone has a molecular weight of 356.51 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-hydroxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58277810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).