4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one

C26H33ClN2O — CID 21108114

IUPAC4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one
SMILESCN1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIInChI=1S/C26H33ClN2O/c1-28-15-10-21-4-5-24(19-23(21)11-16-28)26(30)3-2-14-29-17-12-22(13-18-29)20-6-8-25(27)9-7-20/h4-9,19,22H,2-3,10-18H2,1H3
InChIKeyASIGWAMOEPENOF-UHFFFAOYSA-N
MW425.02 g/mol
LogP5.21
Rot. Bonds6

About 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one

4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one (PubChem CID 21108114) has the molecular formula C26H33ClN2O and a molecular weight of 425.02 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one
PubChem CID21108114
Molecular FormulaC26H33ClN2O
Molecular Weight425.02 g/mol
Exact Mass424.23
IUPAC Name4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one
SMILESCN1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIInChI=1S/C26H33ClN2O/c1-28-15-10-21-4-5-24(19-23(21)11-16-28)26(30)3-2-14-29-17-12-22(13-18-29)20-6-8-25(27)9-7-20/h4-9,19,22H,2-3,10-18H2,1H3
InChIKeyASIGWAMOEPENOF-UHFFFAOYSA-N
XLogP5.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.02
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one (CID 21108114) is 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one is CN1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one?
The InChIKey is ASIGWAMOEPENOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O/c1-28-15-10-21-4-5-24(19-23(21)11-16-28)26(30)3-2-14-29-17-12-22(13-18-29)20-6-8-25(27)9-7-20/h4-9,19,22H,2-3,10-18H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one?
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one has a molecular weight of 425.02 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 21108114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).