1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one

C25H38N2O2 — CID 58277848

IUPAC1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C)(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C25H38N2O2/c1-3-24(29)27-15-11-25(2,12-16-27)23(28)18-19-7-8-20-9-13-26(22-5-4-6-22)14-10-21(20)17-19/h7-8,17,22-23,28H,3-6,9-16,18H2,1-2H3
InChIKeyRANTUYUWYGQAPE-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one

1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one (PubChem CID 58277848) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one
PubChem CID58277848
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C)(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C25H38N2O2/c1-3-24(29)27-15-11-25(2,12-16-27)23(28)18-19-7-8-20-9-13-26(22-5-4-6-22)14-10-21(20)17-19/h7-8,17,22-23,28H,3-6,9-16,18H2,1-2H3
InChIKeyRANTUYUWYGQAPE-UHFFFAOYSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one (CID 58277848) is 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C)(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one?
The InChIKey is RANTUYUWYGQAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-3-24(29)27-15-11-25(2,12-16-27)23(28)18-19-7-8-20-9-13-26(22-5-4-6-22)14-10-21(20)17-19/h7-8,17,22-23,28H,3-6,9-16,18H2,1-2H3.
What are the key properties of 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one?
1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one has a molecular weight of 398.59 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 58277848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).