butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate

C18H20N2O4 — CID 91326303

IUPACbutyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate
SMILESCCCCOC(=O)C(C)=NC(=O)Nc1cccc2cccc(O)c12
InChIInChI=1S/C18H20N2O4/c1-3-4-11-24-17(22)12(2)19-18(23)20-14-9-5-7-13-8-6-10-15(21)16(13)14/h5-10,21H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyCQTOADUWWUAKOT-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.88
Rot. Bonds5

About butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate

butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate (PubChem CID 91326303) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate.

Molecular Properties

Compound Namebutyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate
PubChem CID91326303
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebutyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate
SMILESCCCCOC(=O)C(C)=NC(=O)Nc1cccc2cccc(O)c12
InChIInChI=1S/C18H20N2O4/c1-3-4-11-24-17(22)12(2)19-18(23)20-14-9-5-7-13-8-6-10-15(21)16(13)14/h5-10,21H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyCQTOADUWWUAKOT-UHFFFAOYSA-N
XLogP3.88
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate?
The IUPAC name of butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate (CID 91326303) is butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate.
What is the SMILES notation for butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate?
The canonical SMILES for butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate is CCCCOC(=O)C(C)=NC(=O)Nc1cccc2cccc(O)c12.
What is the InChIKey of butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate?
The InChIKey is CQTOADUWWUAKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-4-11-24-17(22)12(2)19-18(23)20-14-9-5-7-13-8-6-10-15(21)16(13)14/h5-10,21H,3-4,11H2,1-2H3,(H,20,23).
What are the key properties of butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate?
butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate has a molecular weight of 328.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(8-hydroxynaphthalen-1-yl)carbamoylimino]propanoate is sourced from PubChem (CID 91326303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).