1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid

C31H30N2O5 — CID 17384961

IUPAC1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C29H28N2O.C2H2O4/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;3-1(4)2(5)6/h1-17,28H,18-22H2;(H,3,4)(H,5,6)
InChIKeyPBGZVZWRNSZKSB-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.47
Rot. Bonds5

About 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid

1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (PubChem CID 17384961) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
PubChem CID17384961
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C29H28N2O.C2H2O4/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;3-1(4)2(5)6/h1-17,28H,18-22H2;(H,3,4)(H,5,6)
InChIKeyPBGZVZWRNSZKSB-UHFFFAOYSA-N
XLogP4.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 67588371
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
(2R)-2-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834679
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
N-[1-cyclopentyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 55462491
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17366428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The IUPAC name of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (CID 17384961) is 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The canonical SMILES for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc3ccccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The InChIKey is PBGZVZWRNSZKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O.C2H2O4/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;3-1(4)2(5)6/h1-17,28H,18-22H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid has a molecular weight of 510.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is sourced from PubChem (CID 17384961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).