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

C26H31ClN2O2 — CID 21108118

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione
SMILESCN1CCc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIInChI=1S/C26H31ClN2O2/c1-28-14-10-20-2-3-23(18-22(20)11-15-28)25(30)8-9-26(31)29-16-12-21(13-17-29)19-4-6-24(27)7-5-19/h2-7,18,21H,8-17H2,1H3
InChIKeyPMJDLGXCYJSEDH-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.74
Rot. Bonds5

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

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione (PubChem CID 21108118) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione
PubChem CID21108118
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione
SMILESCN1CCc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIInChI=1S/C26H31ClN2O2/c1-28-14-10-20-2-3-23(18-22(20)11-15-28)25(30)8-9-26(31)29-16-12-21(13-17-29)19-4-6-24(27)7-5-19/h2-7,18,21H,8-17H2,1H3
InChIKeyPMJDLGXCYJSEDH-UHFFFAOYSA-N
XLogP4.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione (CID 21108118) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione is CN1CCc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione?
The InChIKey is PMJDLGXCYJSEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2/c1-28-14-10-20-2-3-23(18-22(20)11-15-28)25(30)8-9-26(31)29-16-12-21(13-17-29)19-4-6-24(27)7-5-19/h2-7,18,21H,8-17H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione has a molecular weight of 439.00 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butane-1,4-dione is sourced from PubChem (CID 21108118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).