7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide

C22H31N3O4 — CID 146294501

IUPAC7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCCCCCC(=O)NCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C22H31N3O4/c1-4-7-8-9-20(26)23-12-13-24-21(27)18-14-16-10-11-17(25(5-2)6-3)15-19(16)29-22(18)28/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyVTRANOXGROQJDI-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.07
Rot. Bonds11

About 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide

7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 146294501) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
PubChem CID146294501
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCCCCCC(=O)NCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C22H31N3O4/c1-4-7-8-9-20(26)23-12-13-24-21(27)18-14-16-10-11-17(25(5-2)6-3)15-19(16)29-22(18)28/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyVTRANOXGROQJDI-UHFFFAOYSA-N
XLogP3.07
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide (CID 146294501) is 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide is CCCCCC(=O)NCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is VTRANOXGROQJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-7-8-9-20(26)23-12-13-24-21(27)18-14-16-10-11-17(25(5-2)6-3)15-19(16)29-22(18)28/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide?
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 146294501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).