1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one

C22H33N3O2 — CID 57403265

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCCN1CCN(CCCC(=O)c2ccc3c(c2)CCN(C(C)=O)CC3)CC1
InChIInChI=1S/C22H33N3O2/c1-3-23-13-15-24(16-14-23)10-4-5-22(27)21-7-6-19-8-11-25(18(2)26)12-9-20(19)17-21/h6-7,17H,3-5,8-16H2,1-2H3
InChIKeyOCEWULPIZPQHQJ-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.23
Rot. Bonds6

About 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one (PubChem CID 57403265) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
PubChem CID57403265
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCCN1CCN(CCCC(=O)c2ccc3c(c2)CCN(C(C)=O)CC3)CC1
InChIInChI=1S/C22H33N3O2/c1-3-23-13-15-24(16-14-23)10-4-5-22(27)21-7-6-19-8-11-25(18(2)26)12-9-20(19)17-21/h6-7,17H,3-5,8-16H2,1-2H3
InChIKeyOCEWULPIZPQHQJ-UHFFFAOYSA-N
XLogP2.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one (CID 57403265) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one is CCN1CCN(CCCC(=O)c2ccc3c(c2)CCN(C(C)=O)CC3)CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one?
The InChIKey is OCEWULPIZPQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-3-23-13-15-24(16-14-23)10-4-5-22(27)21-7-6-19-8-11-25(18(2)26)12-9-20(19)17-21/h6-7,17H,3-5,8-16H2,1-2H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one has a molecular weight of 371.53 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 57403265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).