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

C24H29ClN2O4 — CID 110182438

IUPAC2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CN1CCN(c3ccccc3Cl)CC1)C2=O
InChIInChI=1S/C24H29ClN2O4/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
InChIKeyZGNVLWMUJGPYHR-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.93
Rot. Bonds6

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

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 110182438) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID110182438
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CN1CCN(c3ccccc3Cl)CC1)C2=O
InChIInChI=1S/C24H29ClN2O4/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
InChIKeyZGNVLWMUJGPYHR-UHFFFAOYSA-N
XLogP3.93
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6,7-trimethoxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 110182442
2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
CID 110182437
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182452
2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
CID 110182447
2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182450
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 46558741
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
5,6-dimethoxy-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydroinden-1-one
CID 70905609
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide
CID 58899971
2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 14553545
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 110182438) is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(c(OC)c1OC)CCC(CN1CCN(c3ccccc3Cl)CC1)C2=O.
What is the InChIKey of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZGNVLWMUJGPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/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.
What are the key properties of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 444.96 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 110182438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).