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

C25H31ClN2O — CID 57392823

IUPAC4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H31ClN2O/c26-24-7-5-19(6-8-24)21-11-16-28(17-12-21)15-1-2-25(29)23-4-3-20-9-13-27-14-10-22(20)18-23/h3-8,18,21,27H,1-2,9-17H2
InChIKeyNJBQIOKBFXTYIA-UHFFFAOYSA-N
MW410.99 g/mol
LogP4.87
Rot. Bonds6

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

4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (PubChem CID 57392823) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
PubChem CID57392823
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H31ClN2O/c26-24-7-5-19(6-8-24)21-11-16-28(17-12-21)15-1-2-25(29)23-4-3-20-9-13-27-14-10-22(20)18-23/h3-8,18,21,27H,1-2,9-17H2
InChIKeyNJBQIOKBFXTYIA-UHFFFAOYSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[4-(4-Chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one
CID 21108114
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one
CID 10317424
1-(3-Acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butane-1,4-dione
CID 17848895
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one
CID 19108449
1-(3-Acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
4-[4-(4-chlorophenyl)-1-piperidinyl]-4-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1-butanone
CID 21108117
4-[4-(4-Chlorophenyl)-1-piperidinyl]-4-oxo-1-(3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1-butanone
CID 21108118
4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 57398087
1-(4-Chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride
CID 134144303
4-(4-Chlorobenzoyl)Piperidine
CID 2777115
2-(4-chlorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46891489
4-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)-butan-1-one
CID 52940985

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (CID 57392823) is 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The InChIKey is NJBQIOKBFXTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O/c26-24-7-5-19(6-8-24)21-11-16-28(17-12-21)15-1-2-25(29)23-4-3-20-9-13-27-14-10-22(20)18-23/h3-8,18,21,27H,1-2,9-17H2.
What are the key properties of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one has a molecular weight of 410.99 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 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-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 57392823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).