N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide

C24H31N5O4 — CID 71459429

IUPACN-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N(C)N(C)C#N)CCCCC3)c(=O)oc2c1
InChIInChI=1S/C24H31N5O4/c1-5-29(6-2)18-11-10-17-14-19(22(31)33-20(17)15-18)21(30)26-24(12-8-7-9-13-24)23(32)28(4)27(3)16-25/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,26,30)
InChIKeyDAQZLXYFNHPPBP-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.86
Rot. Bonds7

About N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide

N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide (PubChem CID 71459429) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
PubChem CID71459429
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC NameN-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N(C)N(C)C#N)CCCCC3)c(=O)oc2c1
InChIInChI=1S/C24H31N5O4/c1-5-29(6-2)18-11-10-17-14-19(22(31)33-20(17)15-18)21(30)26-24(12-8-7-9-13-24)23(32)28(4)27(3)16-25/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,26,30)
InChIKeyDAQZLXYFNHPPBP-UHFFFAOYSA-N
XLogP2.86
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide (CID 71459429) is N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N(C)N(C)C#N)CCCCC3)c(=O)oc2c1.
What is the InChIKey of N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
The InChIKey is DAQZLXYFNHPPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-5-29(6-2)18-11-10-17-14-19(22(31)33-20(17)15-18)21(30)26-24(12-8-7-9-13-24)23(32)28(4)27(3)16-25/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,26,30).
What are the key properties of N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide?
N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71459429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).