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

C21H25N3O4 — CID 113108106

IUPACmethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccccc3OC)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-27-19-6-4-3-5-17(19)15-22-21(26)24-13-11-23(12-14-24)18-9-7-16(8-10-18)20(25)28-2/h3-10H,11-15H2,1-2H3,(H,22,26)
InChIKeySIYFEXFKXUEYDC-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.51
Rot. Bonds5

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

methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate (PubChem CID 113108106) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
PubChem CID113108106
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccccc3OC)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-27-19-6-4-3-5-17(19)15-22-21(26)24-13-11-23(12-14-24)18-9-7-16(8-10-18)20(25)28-2/h3-10H,11-15H2,1-2H3,(H,22,26)
InChIKeySIYFEXFKXUEYDC-UHFFFAOYSA-N
XLogP2.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108119
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27133567
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
4-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 39722655
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
4-(5-chloro-2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108091
N-[(2-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103966
N-[(2-methoxyphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108527615
N-[(2-methoxyphenyl)methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113108129
N-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109022061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate (CID 113108106) is methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)NCc3ccccc3OC)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
The InChIKey is SIYFEXFKXUEYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-19-6-4-3-5-17(19)15-22-21(26)24-13-11-23(12-14-24)18-9-7-16(8-10-18)20(25)28-2/h3-10H,11-15H2,1-2H3,(H,22,26).
What are the key properties of methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113108106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).