N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

C31H41N3O2 — CID 144527604

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(C1)CC(C)(C(=O)NCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C31H41N3O2/c1-23-17-24-19-25(18-23)21-31(2,20-24)30(36)32-22-28(35)33-13-15-34(16-14-33)29(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-12,23-25,29H,13-22H2,1-2H3,(H,32,36)
InChIKeyZXHZGXNHCWZXDF-UHFFFAOYSA-N
MW487.69 g/mol
LogP4.89
Rot. Bonds6

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144527604) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144527604
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(C1)CC(C)(C(=O)NCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C31H41N3O2/c1-23-17-24-19-25(18-23)21-31(2,20-24)30(36)32-22-28(35)33-13-15-34(16-14-33)29(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-12,23-25,29H,13-22H2,1-2H3,(H,32,36)
InChIKeyZXHZGXNHCWZXDF-UHFFFAOYSA-N
XLogP4.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide
CID 122575650
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea
CID 98442072
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
N-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 108534238
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 27670539
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (CID 144527604) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is CC1CC2CC(C1)CC(C)(C(=O)NCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C2.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is ZXHZGXNHCWZXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-23-17-24-19-25(18-23)21-31(2,20-24)30(36)32-22-28(35)33-13-15-34(16-14-33)29(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-12,23-25,29H,13-22H2,1-2H3,(H,32,36).
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 487.69 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144527604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).