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

C26H33ClN2O — CID 18620784

IUPAC4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C26H33ClN2O/c27-25-6-2-1-5-24(25)19-29-16-12-20(13-17-29)4-3-7-26(30)23-9-8-21-10-14-28-15-11-22(21)18-23/h1-2,5-6,8-9,18,20,28H,3-4,7,10-17,19H2
InChIKeyWKSXSYOIECPRQS-UHFFFAOYSA-N
MW425.02 g/mol
LogP5.29
Rot. Bonds7

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

4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (PubChem CID 18620784) has the molecular formula C26H33ClN2O and a molecular weight of 425.02 g/mol. Its IUPAC name is 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
PubChem CID18620784
Molecular FormulaC26H33ClN2O
Molecular Weight425.02 g/mol
Exact Mass424.23
IUPAC Name4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C26H33ClN2O/c27-25-6-2-1-5-24(25)19-29-16-12-20(13-17-29)4-3-7-26(30)23-9-8-21-10-14-28-15-11-22(21)18-23/h1-2,5-6,8-9,18,20,28H,3-4,7,10-17,19H2
InChIKeyWKSXSYOIECPRQS-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.02
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620776
4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
CID 22980148
1-[2-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea
CID 22980098
4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
CID 18620720
3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride
CID 18621031
1-[3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenyl]-3-methylurea;dihydrochloride
CID 18620752
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
CID 18621001
2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile
CID 18621103
1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620586
2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
CID 18621102
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
CID 18620598

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (CID 18620784) is 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.
What is the SMILES notation for 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is O=C(CCCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The InChIKey is WKSXSYOIECPRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O/c27-25-6-2-1-5-24(25)19-29-16-12-20(13-17-29)4-3-7-26(30)23-9-8-21-10-14-28-15-11-22(21)18-23/h1-2,5-6,8-9,18,20,28H,3-4,7,10-17,19H2.
What are the key properties of 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one has a molecular weight of 425.02 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 18620784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).