methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate

C19H32N4O3 — CID 11328960

IUPACmethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCCNCCCCNCCCN)cc1
InChIInChI=1S/C19H32N4O3/c1-26-19(25)17-8-6-16(7-9-17)18(24)23-15-5-14-22-12-3-2-11-21-13-4-10-20/h6-9,21-22H,2-5,10-15,20H2,1H3,(H,23,24)
InChIKeyNFMYWPCUTOYNSC-UHFFFAOYSA-N
MW364.49 g/mol
LogP0.90
Rot. Bonds14

About methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate (PubChem CID 11328960) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate
PubChem CID11328960
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Namemethyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCCNCCCCNCCCN)cc1
InChIInChI=1S/C19H32N4O3/c1-26-19(25)17-8-6-16(7-9-17)18(24)23-15-5-14-22-12-3-2-11-21-13-4-10-20/h6-9,21-22H,2-5,10-15,20H2,1H3,(H,23,24)
InChIKeyNFMYWPCUTOYNSC-UHFFFAOYSA-N
XLogP0.90
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate (CID 11328960) is methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCCNCCCCNCCCN)cc1.
What is the InChIKey of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate?
The InChIKey is NFMYWPCUTOYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-26-19(25)17-8-6-16(7-9-17)18(24)23-15-5-14-22-12-3-2-11-21-13-4-10-20/h6-9,21-22H,2-5,10-15,20H2,1H3,(H,23,24).
What are the key properties of methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate?
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]benzoate has a molecular weight of 364.49 g/mol, XLogP of 0.90, 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]propylcarbamoyl]benzoate is sourced from PubChem (CID 11328960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).