3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate

C15H24N4O2 — CID 54161989

IUPAC3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
SMILESCN1CCN(CCCOC(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C15H24N4O2/c1-18-6-8-19(9-7-18)5-2-10-21-15(20)13-4-3-12(16)11-14(13)17/h3-4,11H,2,5-10,16-17H2,1H3
InChIKeyOPBAWCPWZZLSDC-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.65
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate

3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate (PubChem CID 54161989) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
PubChem CID54161989
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
SMILESCN1CCN(CCCOC(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C15H24N4O2/c1-18-6-8-19(9-7-18)5-2-10-21-15(20)13-4-3-12(16)11-14(13)17/h3-4,11H,2,5-10,16-17H2,1H3
InChIKeyOPBAWCPWZZLSDC-UHFFFAOYSA-N
XLogP0.65
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate 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

2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 89241691
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
CID 171343952
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate
CID 4049253
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate (CID 54161989) is 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate is CN1CCN(CCCOC(=O)c2ccc(N)cc2N)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate?
The InChIKey is OPBAWCPWZZLSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-18-6-8-19(9-7-18)5-2-10-21-15(20)13-4-3-12(16)11-14(13)17/h3-4,11H,2,5-10,16-17H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate?
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate has a molecular weight of 292.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate is sourced from PubChem (CID 54161989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).