2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate

C14H22N4O2 — CID 82891589

IUPAC2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
SMILESCN1CCN(CCOC(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C14H22N4O2/c1-17-4-6-18(7-5-17)8-9-20-14(19)12-3-2-11(15)10-13(12)16/h2-3,10H,4-9,15-16H2,1H3
InChIKeyNICIZURZAPDQTN-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.26
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate

2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate (PubChem CID 82891589) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
PubChem CID82891589
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
SMILESCN1CCN(CCOC(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C14H22N4O2/c1-17-4-6-18(7-5-17)8-9-20-14(19)12-3-2-11(15)10-13(12)16/h2-3,10H,4-9,15-16H2,1H3
InChIKeyNICIZURZAPDQTN-UHFFFAOYSA-N
XLogP0.26
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
2-(4-methylpiperazin-1-yl)ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 82892123
4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
CID 174950585
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
2-(4-methylpiperazin-1-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 82888463
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate (CID 82891589) is 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate is CN1CCN(CCOC(=O)c2ccc(N)cc2N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate?
The InChIKey is NICIZURZAPDQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-17-4-6-18(7-5-17)8-9-20-14(19)12-3-2-11(15)10-13(12)16/h2-3,10H,4-9,15-16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate?
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate has a molecular weight of 278.36 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate is sourced from PubChem (CID 82891589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).