2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate

C14H20ClN3O2 — CID 115936102

IUPAC2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
SMILESCN1CCN(CCOC(=O)c2cccc(N)c2Cl)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-5-7-18(8-6-17)9-10-20-14(19)11-3-2-4-12(16)13(11)15/h2-4H,5-10,16H2,1H3
InChIKeyMQRLILQSYCBMBE-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.33
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate

2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate (PubChem CID 115936102) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
PubChem CID115936102
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
SMILESCN1CCN(CCOC(=O)c2cccc(N)c2Cl)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-5-7-18(8-6-17)9-10-20-14(19)11-3-2-4-12(16)13(11)15/h2-4H,5-10,16H2,1H3
InChIKeyMQRLILQSYCBMBE-UHFFFAOYSA-N
XLogP1.33
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate (CID 115936102) is 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate is CN1CCN(CCOC(=O)c2cccc(N)c2Cl)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate?
The InChIKey is MQRLILQSYCBMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-5-7-18(8-6-17)9-10-20-14(19)11-3-2-4-12(16)13(11)15/h2-4H,5-10,16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate?
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate has a molecular weight of 297.79 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).