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

C21H24N2O5 — CID 113078463

IUPACmethyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C21H24N2O5/c1-26-18-8-7-15(14-19(18)27-2)20(24)23-11-9-22(10-12-23)17-6-4-5-16(13-17)21(25)28-3/h4-8,13-14H,9-12H2,1-3H3
InChIKeyAOCNRYPIMYIOEJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.45
Rot. Bonds5

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

methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate (PubChem CID 113078463) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
PubChem CID113078463
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C21H24N2O5/c1-26-18-8-7-15(14-19(18)27-2)20(24)23-11-9-22(10-12-23)17-6-4-5-16(13-17)21(25)28-3/h4-8,13-14H,9-12H2,1-3H3
InChIKeyAOCNRYPIMYIOEJ-UHFFFAOYSA-N
XLogP2.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
[4-(3-chlorophenyl)piperazin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9146603
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
CID 139774630
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate (CID 113078463) is methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)c1.
What is the InChIKey of methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate?
The InChIKey is AOCNRYPIMYIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-18-8-7-15(14-19(18)27-2)20(24)23-11-9-22(10-12-23)17-6-4-5-16(13-17)21(25)28-3/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate?
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.45, 5 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-dimethoxybenzoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).