methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate

C13H17ClN2O2 — CID 122129607

IUPACmethyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(12(14)9-10)13(17)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyIZOWVEYIEHNRMX-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.88
Rot. Bonds2

About methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate

methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 122129607) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID122129607
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(12(14)9-10)13(17)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyIZOWVEYIEHNRMX-UHFFFAOYSA-N
XLogP1.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 91800553
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169360063
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 139271240
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
methyl 5-chloro-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]pyrimidine-4-carboxylate
CID 169085557
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate (CID 122129607) is methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is IZOWVEYIEHNRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)10-3-4-11(12(14)9-10)13(17)18-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate?
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 268.74 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 122129607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).