N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide

C32H34Cl2N2O — CID 57051966

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)C[C@@H](CCC2=Cc3ccccc3C23CCNCC3)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H34Cl2N2O/c1-22-6-5-8-25(18-22)31(37)36(2)21-26(23-11-13-29(33)30(34)20-23)10-12-27-19-24-7-3-4-9-28(24)32(27)14-16-35-17-15-32/h3-9,11,13,18-20,26,35H,10,12,14-17,21H2,1-2H3/t26-/m1/s1
InChIKeyJYQXHEZRQKJOMY-AREMUKBSSA-N
MW533.54 g/mol
LogP7.66
Rot. Bonds7

About N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide (PubChem CID 57051966) has the molecular formula C32H34Cl2N2O and a molecular weight of 533.54 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
PubChem CID57051966
Molecular FormulaC32H34Cl2N2O
Molecular Weight533.54 g/mol
Exact Mass532.20
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)C[C@@H](CCC2=Cc3ccccc3C23CCNCC3)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H34Cl2N2O/c1-22-6-5-8-25(18-22)31(37)36(2)21-26(23-11-13-29(33)30(34)20-23)10-12-27-19-24-7-3-4-9-28(24)32(27)14-16-35-17-15-32/h3-9,11,13,18-20,26,35H,10,12,14-17,21H2,1-2H3/t26-/m1/s1
InChIKeyJYQXHEZRQKJOMY-AREMUKBSSA-N
XLogP7.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3-dimethylbenzamide
CID 67598219
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxo-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N-methylbenzamide
CID 57167113
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
CID 67597887
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 18396829
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
CID 54275892
N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 54128577
N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 54074425
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 67760504
N-[2-(3,4-dichlorophenyl)-4-[1-(2,2-dimethylpropanoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-N,3,5-trimethylbenzamide
CID 19366958
3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 10507025

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide (CID 57051966) is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide is Cc1cccc(C(=O)N(C)C[C@@H](CCC2=Cc3ccccc3C23CCNCC3)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide?
The InChIKey is JYQXHEZRQKJOMY-AREMUKBSSA-N. The full InChI is InChI=1S/C32H34Cl2N2O/c1-22-6-5-8-25(18-22)31(37)36(2)21-26(23-11-13-29(33)30(34)20-23)10-12-27-19-24-7-3-4-9-28(24)32(27)14-16-35-17-15-32/h3-9,11,13,18-20,26,35H,10,12,14-17,21H2,1-2H3/t26-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide has a molecular weight of 533.54 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 57051966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).