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

C22H28N2O4 — CID 8721345

IUPACmethyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C22H28N2O4/c1-26-20-8-7-18(14-21(20)27-2)16-24-11-9-23(10-12-24)15-17-5-4-6-19(13-17)22(25)28-3/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyIFQUGCQHVOIMNH-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.81
Rot. Bonds7

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

methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 8721345) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID8721345
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C22H28N2O4/c1-26-20-8-7-18(14-21(20)27-2)16-24-11-9-23(10-12-24)15-17-5-4-6-19(13-17)22(25)28-3/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKeyIFQUGCQHVOIMNH-UHFFFAOYSA-N
XLogP2.81
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
CID 89474829
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
N-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]acetamide
CID 8871922
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (CID 8721345) is methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is IFQUGCQHVOIMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-20-8-7-18(14-21(20)27-2)16-24-11-9-23(10-12-24)15-17-5-4-6-19(13-17)22(25)28-3/h4-8,13-14H,9-12,15-16H2,1-3H3.
What are the key properties of methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 384.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 8721345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).