methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate

C23H30N2O5 — CID 139690579

IUPACmethyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
SMILESCOC(=O)c1ccc(O)cc1OCCCCN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N2O5/c1-28-21-8-4-3-7-20(21)25-14-12-24(13-15-25)11-5-6-16-30-22-17-18(26)9-10-19(22)23(27)29-2/h3-4,7-10,17,26H,5-6,11-16H2,1-2H3
InChIKeySKEHMOKHAANPBS-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.17
Rot. Bonds9

About methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate

methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate (PubChem CID 139690579) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
PubChem CID139690579
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namemethyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
SMILESCOC(=O)c1ccc(O)cc1OCCCCN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N2O5/c1-28-21-8-4-3-7-20(21)25-14-12-24(13-15-25)11-5-6-16-30-22-17-18(26)9-10-19(22)23(27)29-2/h3-4,7-10,17,26H,5-6,11-16H2,1-2H3
InChIKeySKEHMOKHAANPBS-UHFFFAOYSA-N
XLogP3.17
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate with MolForge

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Related Compounds

1-(4-hydroxyphenyl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 11825129
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(3,4,5-triethoxyphenyl)methoxy]benzoate
CID 158229154
2,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266860
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 174799520
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate?
The IUPAC name of methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate (CID 139690579) is methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate.
What is the SMILES notation for methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate?
The canonical SMILES for methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate is COC(=O)c1ccc(O)cc1OCCCCN1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate?
The InChIKey is SKEHMOKHAANPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-28-21-8-4-3-7-20(21)25-14-12-24(13-15-25)11-5-6-16-30-22-17-18(26)9-10-19(22)23(27)29-2/h3-4,7-10,17,26H,5-6,11-16H2,1-2H3.
What are the key properties of methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate?
methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate has a molecular weight of 414.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate is sourced from PubChem (CID 139690579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).