8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide

C21H27NO4 — CID 72715450

IUPAC8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide
SMILESCCCCOc1cc(C)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIInChI=1S/C21H27NO4/c1-3-4-10-25-18-12-14(2)11-15-13-17(21(24)26-19(15)18)20(23)22-16-8-6-5-7-9-16/h11-13,16H,3-10H2,1-2H3,(H,22,23)
InChIKeyRJADTUUJIAVPMM-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.34
Rot. Bonds6

About 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide

8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide (PubChem CID 72715450) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide
PubChem CID72715450
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide
SMILESCCCCOc1cc(C)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIInChI=1S/C21H27NO4/c1-3-4-10-25-18-12-14(2)11-15-13-17(21(24)26-19(15)18)20(23)22-16-8-6-5-7-9-16/h11-13,16H,3-10H2,1-2H3,(H,22,23)
InChIKeyRJADTUUJIAVPMM-UHFFFAOYSA-N
XLogP4.34
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
2-butoxy-N-cyclohexyl-5-nitrobenzamide
CID 139678176
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
CID 1246809
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
5-bromo-2-butoxy-N-[2-(cyclohexylcarbamoyl)phenyl]benzamide
CID 17350012
5-[[2-(2-butoxyanilino)acetyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54828074
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 19182001
6-butoxy-N-cycloheptylpyridine-3-carboxamide
CID 58368248
2-(3-butoxypropylamino)-N-cycloheptylacetamide
CID 115571481

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide (CID 72715450) is 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide is CCCCOc1cc(C)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12.
What is the InChIKey of 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide?
The InChIKey is RJADTUUJIAVPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-4-10-25-18-12-14(2)11-15-13-17(21(24)26-19(15)18)20(23)22-16-8-6-5-7-9-16/h11-13,16H,3-10H2,1-2H3,(H,22,23).
What are the key properties of 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide?
8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-cyclohexyl-6-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 72715450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).