1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione

C22H32N2O3 — CID 142096956

IUPAC1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(CCO)CC1)c1ccc2c(c1)CCNCCC2
InChIInChI=1S/C22H32N2O3/c25-15-10-17-8-13-24(14-9-17)22(27)6-5-21(26)20-4-3-18-2-1-11-23-12-7-19(18)16-20/h3-4,16-17,23,25H,1-2,5-15H2
InChIKeyYVXYMXLQFPKGIE-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.35
Rot. Bonds6

About 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione

1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 142096956) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID142096956
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(CCO)CC1)c1ccc2c(c1)CCNCCC2
InChIInChI=1S/C22H32N2O3/c25-15-10-17-8-13-24(14-9-17)22(27)6-5-21(26)20-4-3-18-2-1-11-23-12-7-19(18)16-20/h3-4,16-17,23,25H,1-2,5-15H2
InChIKeyYVXYMXLQFPKGIE-UHFFFAOYSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
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-(3,4,4a,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-(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-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 142096999
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
1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
CID 21108370
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 51176792

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 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) is 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(CCO)CC1)c1ccc2c(c1)CCNCCC2.
What is the InChIKey of 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is YVXYMXLQFPKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-15-10-17-8-13-24(14-9-17)22(27)6-5-21(26)20-4-3-18-2-1-11-23-12-7-19(18)16-20/h3-4,16-17,23,25H,1-2,5-15H2.
What are the key properties of 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione?
1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 142096956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).