methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate

C23H30N2O5 — CID 9127839

IUPACmethyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1
InChIInChI=1S/C23H30N2O5/c1-27-20-9-8-19(21(28-2)22(20)29-3)16-25-12-10-24(11-13-25)15-17-6-5-7-18(14-17)23(26)30-4/h5-9,14H,10-13,15-16H2,1-4H3
InChIKeyCYDLCTRDCIMBNI-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.82
Rot. Bonds8

About methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate

methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 9127839) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID9127839
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namemethyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1
InChIInChI=1S/C23H30N2O5/c1-27-20-9-8-19(21(28-2)22(20)29-3)16-25-12-10-24(11-13-25)15-17-6-5-7-18(14-17)23(26)30-4/h5-9,14H,10-13,15-16H2,1-4H3
InChIKeyCYDLCTRDCIMBNI-UHFFFAOYSA-N
XLogP2.82
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
N-(3-chlorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17468033
(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127696
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (CID 9127839) is methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is CYDLCTRDCIMBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-27-20-9-8-19(21(28-2)22(20)29-3)16-25-12-10-24(11-13-25)15-17-6-5-7-18(14-17)23(26)30-4/h5-9,14H,10-13,15-16H2,1-4H3.
What are the key properties of methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 414.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 9127839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).