1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione

C26H32N2O2 — CID 21108299

IUPAC1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C26H32N2O2/c29-25(24-7-6-22-10-14-27-15-11-23(22)19-24)8-9-26(30)28-16-12-21(13-17-28)18-20-4-2-1-3-5-20/h1-7,19,21,27H,8-18H2
InChIKeyNIZBWFSBWLSAMY-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.82
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione

1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione (PubChem CID 21108299) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
PubChem CID21108299
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C26H32N2O2/c29-25(24-7-6-22-10-14-27-15-11-23(22)19-24)8-9-26(30)28-16-12-21(13-17-28)18-20-4-2-1-3-5-20/h1-7,19,21,27H,8-18H2
InChIKeyNIZBWFSBWLSAMY-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
CID 142096956
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108317
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
1-(4-benzylpiperidin-1-yl)-4-(3-methoxyphenyl)butane-1,4-dione
CID 110416061
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 21108236
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119635722
N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108392
1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
CID 21108370

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione (CID 21108299) is 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The InChIKey is NIZBWFSBWLSAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-25(24-7-6-22-10-14-27-15-11-23(22)19-24)8-9-26(30)28-16-12-21(13-17-28)18-20-4-2-1-3-5-20/h1-7,19,21,27H,8-18H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione has a molecular weight of 404.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione is sourced from PubChem (CID 21108299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).