methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate

C15H20ClN3O3 — CID 1255449

IUPACmethyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1
InChIInChI=1S/C15H20ClN3O3/c1-18-5-7-19(8-6-18)10-14(20)17-13-9-11(15(21)22-2)3-4-12(13)16/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeyRWVPJACWLHVPTC-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.31
Rot. Bonds4

About methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 1255449) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID1255449
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Namemethyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1
InChIInChI=1S/C15H20ClN3O3/c1-18-5-7-19(8-6-18)10-14(20)17-13-9-11(15(21)22-2)3-4-12(13)16/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeyRWVPJACWLHVPTC-UHFFFAOYSA-N
XLogP1.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate (CID 1255449) is methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is RWVPJACWLHVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-18-5-7-19(8-6-18)10-14(20)17-13-9-11(15(21)22-2)3-4-12(13)16/h3-4,9H,5-8,10H2,1-2H3,(H,17,20).
What are the key properties of methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 325.80 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1255449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).