7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide

C22H31N3O4 — CID 58473750

IUPAC7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCC(NC)C(C)=O)c(=O)oc2c1
InChIInChI=1S/C22H31N3O4/c1-5-25(6-2)17-11-10-16-13-18(22(28)29-20(16)14-17)21(27)24-12-8-7-9-19(23-4)15(3)26/h10-11,13-14,19,23H,5-9,12H2,1-4H3,(H,24,27)
InChIKeyVHZSMJBZTQWXLK-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.72
Rot. Bonds11

About 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide

7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide (PubChem CID 58473750) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
PubChem CID58473750
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCC(NC)C(C)=O)c(=O)oc2c1
InChIInChI=1S/C22H31N3O4/c1-5-25(6-2)17-11-10-16-13-18(22(28)29-20(16)14-17)21(27)24-12-8-7-9-19(23-4)15(3)26/h10-11,13-14,19,23H,5-9,12H2,1-4H3,(H,24,27)
InChIKeyVHZSMJBZTQWXLK-UHFFFAOYSA-N
XLogP2.72
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
7-hydroxy-N-[(3S)-3-(methylamino)-4-oxopentyl]-2-oxochromene-3-carboxamide
CID 146244908
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
CID 160804475

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide (CID 58473750) is 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NCCCCC(NC)C(C)=O)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide?
The InChIKey is VHZSMJBZTQWXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-25(6-2)17-11-10-16-13-18(22(28)29-20(16)14-17)21(27)24-12-8-7-9-19(23-4)15(3)26/h10-11,13-14,19,23H,5-9,12H2,1-4H3,(H,24,27).
What are the key properties of 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide?
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 58473750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).