methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate

C22H27N3O4 — CID 113109289

IUPACmethyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(CCc3ccccc3OC)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-28-20-9-4-3-6-17(20)10-11-24-12-14-25(15-13-24)22(27)23-19-8-5-7-18(16-19)21(26)29-2/h3-9,16H,10-15H2,1-2H3,(H,23,27)
InChIKeyFGYRLZYRAPVEPQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.87
Rot. Bonds6

About methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113109289) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113109289
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(CCc3ccccc3OC)CC2)c1
InChIInChI=1S/C22H27N3O4/c1-28-20-9-4-3-6-17(20)10-11-24-12-14-25(15-13-24)22(27)23-19-8-5-7-18(16-19)21(26)29-2/h3-9,16H,10-15H2,1-2H3,(H,23,27)
InChIKeyFGYRLZYRAPVEPQ-UHFFFAOYSA-N
XLogP2.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109251
methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
CID 113105249
N-(1,3-benzodioxol-5-yl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109293
N-(2-methoxyphenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109273
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
N-(2-cyanophenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109297
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
N-(2-methoxyethyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 110616485
N-(3,4-difluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108051
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 4997667

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate (CID 113109289) is methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(CCc3ccccc3OC)CC2)c1.
What is the InChIKey of methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is FGYRLZYRAPVEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-20-9-4-3-6-17(20)10-11-24-12-14-25(15-13-24)22(27)23-19-8-5-7-18(16-19)21(26)29-2/h3-9,16H,10-15H2,1-2H3,(H,23,27).
What are the key properties of methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113109289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).