N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide

C31H32Cl2N2O2 — CID 19921721

IUPACN-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide
SMILESCN(Cc1ccccc1)C(=O)C(CCN1CCC2(CC1)CC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H32Cl2N2O2/c1-34(21-22-7-3-2-4-8-22)30(37)24(23-11-12-27(32)28(33)19-23)13-16-35-17-14-31(15-18-35)20-29(36)25-9-5-6-10-26(25)31/h2-12,19,24H,13-18,20-21H2,1H3
InChIKeyHVQBQVDVWYXOOC-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.75
Rot. Bonds7

About N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide

N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide (PubChem CID 19921721) has the molecular formula C31H32Cl2N2O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide
PubChem CID19921721
Molecular FormulaC31H32Cl2N2O2
Molecular Weight535.52 g/mol
Exact Mass534.18
IUPAC NameN-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide
SMILESCN(Cc1ccccc1)C(=O)C(CCN1CCC2(CC1)CC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H32Cl2N2O2/c1-34(21-22-7-3-2-4-8-22)30(37)24(23-11-12-27(32)28(33)19-23)13-16-35-17-14-31(15-18-35)20-29(36)25-9-5-6-10-26(25)31/h2-12,19,24H,13-18,20-21H2,1H3
InChIKeyHVQBQVDVWYXOOC-UHFFFAOYSA-N
XLogP6.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide?
The IUPAC name of N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide (CID 19921721) is N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide.
What is the SMILES notation for N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide?
The canonical SMILES for N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide is CN(Cc1ccccc1)C(=O)C(CCN1CCC2(CC1)CC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide?
The InChIKey is HVQBQVDVWYXOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O2/c1-34(21-22-7-3-2-4-8-22)30(37)24(23-11-12-27(32)28(33)19-23)13-16-35-17-14-31(15-18-35)20-29(36)25-9-5-6-10-26(25)31/h2-12,19,24H,13-18,20-21H2,1H3.
What are the key properties of N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide?
N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide has a molecular weight of 535.52 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 19921721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).