[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate

C28H36N4O3 — CID 57317187

IUPAC[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate
SMILESCOc1ccccc1N1CCN(CC2=C(N3CCNCC3)CCc3cc(OC(C)=O)ccc32)CC1
InChIInChI=1S/C28H36N4O3/c1-21(33)35-23-8-9-24-22(19-23)7-10-26(31-13-11-29-12-14-31)25(24)20-30-15-17-32(18-16-30)27-5-3-4-6-28(27)34-2/h3-6,8-9,19,29H,7,10-18,20H2,1-2H3
InChIKeyIAYZVQSYKSDPMA-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.01
Rot. Bonds6

About [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate

[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate (PubChem CID 57317187) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate
PubChem CID57317187
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate
SMILESCOc1ccccc1N1CCN(CC2=C(N3CCNCC3)CCc3cc(OC(C)=O)ccc32)CC1
InChIInChI=1S/C28H36N4O3/c1-21(33)35-23-8-9-24-22(19-23)7-10-26(31-13-11-29-12-14-31)25(24)20-30-15-17-32(18-16-30)27-5-3-4-6-28(27)34-2/h3-6,8-9,19,29H,7,10-18,20H2,1-2H3
InChIKeyIAYZVQSYKSDPMA-UHFFFAOYSA-N
XLogP3.01
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247
acetaldehyde;1-(2-methoxyphenyl)piperazine
CID 157082158
[11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833410
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) 4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoate
CID 57420171
butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide
CID 46905398
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride
CID 159209480
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
1-[(3-ethynylazulen-1-yl)methyl]-4-(2-methoxyphenyl)piperazine
CID 71461481
7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 157197160
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methoxy]benzoic acid
CID 20985299

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate?
The IUPAC name of [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate (CID 57317187) is [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate.
What is the SMILES notation for [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate?
The canonical SMILES for [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate is COc1ccccc1N1CCN(CC2=C(N3CCNCC3)CCc3cc(OC(C)=O)ccc32)CC1.
What is the InChIKey of [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate?
The InChIKey is IAYZVQSYKSDPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-21(33)35-23-8-9-24-22(19-23)7-10-26(31-13-11-29-12-14-31)25(24)20-30-15-17-32(18-16-30)27-5-3-4-6-28(27)34-2/h3-6,8-9,19,29H,7,10-18,20H2,1-2H3.
What are the key properties of [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate?
[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate has a molecular weight of 476.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-piperazin-1-yl-7,8-dihydronaphthalen-2-yl] acetate is sourced from PubChem (CID 57317187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).