1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one

C32H42N4O2 — CID 15838093

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCCOc3ccc4ccccc4c3N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C32H42N4O2/c1-25-9-8-12-29(26(25)2)34-20-22-35(23-21-34)31(37)13-6-7-24-38-30-15-14-27-10-4-5-11-28(27)32(30)36-18-16-33(3)17-19-36/h4-5,8-12,14-15H,6-7,13,16-24H2,1-3H3
InChIKeyKXICINQMEXQQTD-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.11
Rot. Bonds8

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one (PubChem CID 15838093) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one
PubChem CID15838093
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCCOc3ccc4ccccc4c3N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C32H42N4O2/c1-25-9-8-12-29(26(25)2)34-20-22-35(23-21-34)31(37)13-6-7-24-38-30-15-14-27-10-4-5-11-28(27)32(30)36-18-16-33(3)17-19-36/h4-5,8-12,14-15H,6-7,13,16-24H2,1-3H3
InChIKeyKXICINQMEXQQTD-UHFFFAOYSA-N
XLogP5.11
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one
CID 67725879
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
CID 19066195
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one
CID 163553195
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one (CID 15838093) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one is Cc1cccc(N2CCN(C(=O)CCCCOc3ccc4ccccc4c3N3CCN(C)CC3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one?
The InChIKey is KXICINQMEXQQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-25-9-8-12-29(26(25)2)34-20-22-35(23-21-34)31(37)13-6-7-24-38-30-15-14-27-10-4-5-11-28(27)32(30)36-18-16-33(3)17-19-36/h4-5,8-12,14-15H,6-7,13,16-24H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one has a molecular weight of 514.71 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one is sourced from PubChem (CID 15838093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).