N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide

C23H28N4O4 — CID 71454020

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1
InChIInChI=1S/C23H28N4O4/c1-3-27(4-2)17-9-8-16-14-18(21(29)31-19(16)15-17)20(28)26-23(10-6-5-7-11-23)22(30)25-13-12-24/h8-9,14-15H,3-7,10-11,13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyLJUZFYTVGWCCKX-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.71
Rot. Bonds7

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide (PubChem CID 71454020) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
PubChem CID71454020
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1
InChIInChI=1S/C23H28N4O4/c1-3-27(4-2)17-9-8-16-14-18(21(29)31-19(16)15-17)20(28)26-23(10-6-5-7-11-23)22(30)25-13-12-24/h8-9,14-15H,3-7,10-11,13H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyLJUZFYTVGWCCKX-UHFFFAOYSA-N
XLogP2.71
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide (CID 71454020) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The InChIKey is LJUZFYTVGWCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-27(4-2)17-9-8-16-14-18(21(29)31-19(16)15-17)20(28)26-23(10-6-5-7-11-23)22(30)25-13-12-24/h8-9,14-15H,3-7,10-11,13H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71454020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).