N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide

C25H35BrN2O2 — CID 162277874

IUPACN-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide
SMILESCC(=O)C1CC2CCC(Br)CC2C1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H35BrN2O2/c1-17(29)22-14-20-7-8-21(26)15-23(20)25(22)27-24(30)16-28-11-9-19(10-12-28)13-18-5-3-2-4-6-18/h2-6,19-23,25H,7-16H2,1H3,(H,27,30)
InChIKeyBVBNTOUNXOTIAO-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.21
Rot. Bonds6

About N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide

N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide (PubChem CID 162277874) has the molecular formula C25H35BrN2O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide
PubChem CID162277874
Molecular FormulaC25H35BrN2O2
Molecular Weight475.47 g/mol
Exact Mass474.19
IUPAC NameN-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide
SMILESCC(=O)C1CC2CCC(Br)CC2C1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H35BrN2O2/c1-17(29)22-14-20-7-8-21(26)15-23(20)25(22)27-24(30)16-28-11-9-19(10-12-28)13-18-5-3-2-4-6-18/h2-6,19-23,25H,7-16H2,1H3,(H,27,30)
InChIKeyBVBNTOUNXOTIAO-UHFFFAOYSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide with MolForge

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Related Compounds

N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 162267917
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 162272059
4-(4-benzylpiperidine-1-carbonyl)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 156590545
2-(4-benzylpiperidin-1-yl)-N-(1-cyclopropylethyl)acetamide
CID 78719824
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
2-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 6468198
2-(4-benzylpiperidin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8539276
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 17380707
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-(4-benzylpiperidin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8904460
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide?
The IUPAC name of N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide (CID 162277874) is N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide?
The canonical SMILES for N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide is CC(=O)C1CC2CCC(Br)CC2C1NC(=O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide?
The InChIKey is BVBNTOUNXOTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O2/c1-17(29)22-14-20-7-8-21(26)15-23(20)25(22)27-24(30)16-28-11-9-19(10-12-28)13-18-5-3-2-4-6-18/h2-6,19-23,25H,7-16H2,1H3,(H,27,30).
What are the key properties of N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide?
N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide has a molecular weight of 475.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide is sourced from PubChem (CID 162277874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).