1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone

C29H29N2O+ — CID 4754444

IUPAC1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C29H28N2O/c32-29(28(24-11-3-1-4-12-24)25-13-5-2-6-14-25)31-20-18-30(19-21-31)22-26-16-9-15-23-10-7-8-17-27(23)26/h1-17,28H,18-22H2/p+1
InChIKeyHYQAGGXMGFDKAK-UHFFFAOYSA-O
MW421.56 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone

1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone (PubChem CID 4754444) has the molecular formula C29H29N2O+ and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
PubChem CID4754444
Molecular FormulaC29H29N2O+
Molecular Weight421.56 g/mol
Exact Mass421.23
IUPAC Name1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C29H28N2O/c32-29(28(24-11-3-1-4-12-24)25-13-5-2-6-14-25)31-20-18-30(19-21-31)22-26-16-9-15-23-10-7-8-17-27(23)26/h1-17,28H,18-22H2/p+1
InChIKeyHYQAGGXMGFDKAK-UHFFFAOYSA-O
XLogP3.90
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384961
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754551
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694493
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9398093
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9397485

Frequently Asked Questions

What is the IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone (CID 4754444) is 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The InChIKey is HYQAGGXMGFDKAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N2O/c32-29(28(24-11-3-1-4-12-24)25-13-5-2-6-14-25)31-20-18-30(19-21-31)22-26-16-9-15-23-10-7-8-17-27(23)26/h1-17,28H,18-22H2/p+1.
What are the key properties of 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone has a molecular weight of 421.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 4754444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).