methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate

C20H23N3O4 — CID 172548881

IUPACmethyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)NCCCCN)o2)cc1C#CCN
InChIInChI=1S/C20H23N3O4/c1-26-20(25)16-7-6-15(13-14(16)5-4-11-22)17-8-9-18(27-17)19(24)23-12-3-2-10-21/h6-9,13H,2-3,10-12,21-22H2,1H3,(H,23,24)
InChIKeyYMNNGBXKOOULLX-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.51
Rot. Bonds7

About methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate

methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate (PubChem CID 172548881) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate
PubChem CID172548881
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)NCCCCN)o2)cc1C#CCN
InChIInChI=1S/C20H23N3O4/c1-26-20(25)16-7-6-15(13-14(16)5-4-11-22)17-8-9-18(27-17)19(24)23-12-3-2-10-21/h6-9,13H,2-3,10-12,21-22H2,1H3,(H,23,24)
InChIKeyYMNNGBXKOOULLX-UHFFFAOYSA-N
XLogP1.51
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate?
The IUPAC name of methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate (CID 172548881) is methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate?
The canonical SMILES for methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate is COC(=O)c1ccc(-c2ccc(C(=O)NCCCCN)o2)cc1C#CCN.
What is the InChIKey of methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate?
The InChIKey is YMNNGBXKOOULLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-26-20(25)16-7-6-15(13-14(16)5-4-11-22)17-8-9-18(27-17)19(24)23-12-3-2-10-21/h6-9,13H,2-3,10-12,21-22H2,1H3,(H,23,24).
What are the key properties of methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate?
methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate has a molecular weight of 369.42 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate is sourced from PubChem (CID 172548881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).