2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride

C24H30Cl2N2O4 — CID 110182437

IUPAC2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
SMILESCOc1cc2c(c(OC)c1OC)CCC(C[NH+]1CCN(c3ccccc3Cl)CC1)C2=O.[Cl-]
InChIInChI=1S/C24H29ClN2O4.ClH/c1-29-21-14-18-17(23(30-2)24(21)31-3)9-8-16(22(18)28)15-26-10-12-27(13-11-26)20-7-5-4-6-19(20)25;/h4-7,14,16H,8-13,15H2,1-3H3;1H
InChIKeyJCDHVZKGGFTGCE-UHFFFAOYSA-N
MW481.42 g/mol
LogP-0.48
Rot. Bonds6

About 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride

2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride (PubChem CID 110182437) has the molecular formula C24H30Cl2N2O4 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
PubChem CID110182437
Molecular FormulaC24H30Cl2N2O4
Molecular Weight481.42 g/mol
Exact Mass480.16
IUPAC Name2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
SMILESCOc1cc2c(c(OC)c1OC)CCC(C[NH+]1CCN(c3ccccc3Cl)CC1)C2=O.[Cl-]
InChIInChI=1S/C24H29ClN2O4.ClH/c1-29-21-14-18-17(23(30-2)24(21)31-3)9-8-16(22(18)28)15-26-10-12-27(13-11-26)20-7-5-4-6-19(20)25;/h4-7,14,16H,8-13,15H2,1-3H3;1H
InChIKeyJCDHVZKGGFTGCE-UHFFFAOYSA-N
XLogP-0.48
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182438
2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
CID 110182447
5,6,7-trimethoxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 110182442
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182452
2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182450
1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71272183
(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 7840357

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride (CID 110182437) is 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride is COc1cc2c(c(OC)c1OC)CCC(C[NH+]1CCN(c3ccccc3Cl)CC1)C2=O.[Cl-].
What is the InChIKey of 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
The InChIKey is JCDHVZKGGFTGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4.ClH/c1-29-21-14-18-17(23(30-2)24(21)31-3)9-8-16(22(18)28)15-26-10-12-27(13-11-26)20-7-5-4-6-19(20)25;/h4-7,14,16H,8-13,15H2,1-3H3;1H.
What are the key properties of 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride?
2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride has a molecular weight of 481.42 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride is sourced from PubChem (CID 110182437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).