2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide

C15H16ClN3O3 — CID 4585020

IUPAC2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NN=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H16ClN3O3/c1-8(2)13(17)15(21)19-18-6-9-7-22-12-4-3-10(16)5-11(12)14(9)20/h3-8,13H,17H2,1-2H3,(H,19,21)
InChIKeyFTDWEVPCTUSWCK-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.88
Rot. Bonds4

About 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide

2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide (PubChem CID 4585020) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
PubChem CID4585020
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NN=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H16ClN3O3/c1-8(2)13(17)15(21)19-18-6-9-7-22-12-4-3-10(16)5-11(12)14(9)20/h3-8,13H,17H2,1-2H3,(H,19,21)
InChIKeyFTDWEVPCTUSWCK-UHFFFAOYSA-N
XLogP1.88
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide (CID 4585020) is 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide is CC(C)C(N)C(=O)NN=Cc1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide?
The InChIKey is FTDWEVPCTUSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-8(2)13(17)15(21)19-18-6-9-7-22-12-4-3-10(16)5-11(12)14(9)20/h3-8,13H,17H2,1-2H3,(H,19,21).
What are the key properties of 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide?
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide has a molecular weight of 321.76 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide is sourced from PubChem (CID 4585020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).