methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate

C18H31FN4O2 — CID 169223575

IUPACmethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NCCCNCCCCNCCCN)c(F)c1
InChIInChI=1S/C18H31FN4O2/c1-25-18(24)15-6-7-17(16(19)14-15)23-13-5-12-22-10-3-2-9-21-11-4-8-20/h6-7,14,21-23H,2-5,8-13,20H2,1H3
InChIKeyKDGGOFHGQPFPKQ-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.72
Rot. Bonds14

About methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate (PubChem CID 169223575) has the molecular formula C18H31FN4O2 and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
PubChem CID169223575
Molecular FormulaC18H31FN4O2
Molecular Weight354.47 g/mol
Exact Mass354.24
IUPAC Namemethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NCCCNCCCCNCCCN)c(F)c1
InChIInChI=1S/C18H31FN4O2/c1-25-18(24)15-6-7-17(16(19)14-15)23-13-5-12-22-10-3-2-9-21-11-4-8-20/h6-7,14,21-23H,2-5,8-13,20H2,1H3
InChIKeyKDGGOFHGQPFPKQ-UHFFFAOYSA-N
XLogP1.72
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate 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

4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride
CID 169223448
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-(2-phenylethoxycarbonylamino)benzoate
CID 169223394
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
CID 160772754
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate (CID 169223575) is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate is COC(=O)c1ccc(NCCCNCCCCNCCCN)c(F)c1.
What is the InChIKey of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate?
The InChIKey is KDGGOFHGQPFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O2/c1-25-18(24)15-6-7-17(16(19)14-15)23-13-5-12-22-10-3-2-9-21-11-4-8-20/h6-7,14,21-23H,2-5,8-13,20H2,1H3.
What are the key properties of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate?
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate has a molecular weight of 354.47 g/mol, XLogP of 1.72, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate is sourced from PubChem (CID 169223575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).