propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate

C15H23N3O2 — CID 56737132

IUPACpropyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H23N3O2/c1-3-10-20-15(19)13-11-12(16)4-5-14(13)18-8-6-17(2)7-9-18/h4-5,11H,3,6-10,16H2,1-2H3
InChIKeyCNAROGPNZAZCEJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.59
Rot. Bonds4

About propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate

propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate (PubChem CID 56737132) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
PubChem CID56737132
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namepropyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H23N3O2/c1-3-10-20-15(19)13-11-12(16)4-5-14(13)18-8-6-17(2)7-9-18/h4-5,11H,3,6-10,16H2,1-2H3
InChIKeyCNAROGPNZAZCEJ-UHFFFAOYSA-N
XLogP1.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129450821
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
propyl 5-(furan-2-yl)-2-morpholin-4-ylbenzoate
CID 168526053
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 91677393
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
CID 91675876

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate (CID 56737132) is propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate is CCCOC(=O)c1cc(N)ccc1N1CCN(C)CC1.
What is the InChIKey of propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is CNAROGPNZAZCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-10-20-15(19)13-11-12(16)4-5-14(13)18-8-6-17(2)7-9-18/h4-5,11H,3,6-10,16H2,1-2H3.
What are the key properties of propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate?
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 56737132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).