methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate

C15H21N3O3 — CID 60850740

IUPACmethyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCNCC2)c1C
InChIInChI=1S/C15H21N3O3/c1-11-12(15(20)21-2)4-3-5-13(11)17-14(19)10-18-8-6-16-7-9-18/h3-5,16H,6-10H2,1-2H3,(H,17,19)
InChIKeyJUELOMLEQLCIBO-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.63
Rot. Bonds4

About methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate

methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate (PubChem CID 60850740) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate
PubChem CID60850740
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCNCC2)c1C
InChIInChI=1S/C15H21N3O3/c1-11-12(15(20)21-2)4-3-5-13(11)17-14(19)10-18-8-6-16-7-9-18/h3-5,16H,6-10H2,1-2H3,(H,17,19)
InChIKeyJUELOMLEQLCIBO-UHFFFAOYSA-N
XLogP0.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
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N-(2-ethylsulfonylphenyl)-2-piperazin-1-ylacetamide
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methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
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methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
CID 54924912
5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
CID 2233814
2-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate (CID 60850740) is methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCNCC2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate?
The InChIKey is JUELOMLEQLCIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-12(15(20)21-2)4-3-5-13(11)17-14(19)10-18-8-6-16-7-9-18/h3-5,16H,6-10H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate?
methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate has a molecular weight of 291.35 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate is sourced from PubChem (CID 60850740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).