N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide

C25H30N2O5 — CID 118727374

IUPACN-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3)oc2c1
InChIInChI=1S/C25H30N2O5/c1-27(17-18-10-6-5-7-11-18)13-9-4-3-8-12-26-25(30)23-16-21(29)24-20(28)14-19(31-2)15-22(24)32-23/h5-7,10-11,14-16,28H,3-4,8-9,12-13,17H2,1-2H3,(H,26,30)
InChIKeyKHPUGLUCKUBSEX-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.93
Rot. Bonds11

About N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide

N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide (PubChem CID 118727374) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
PubChem CID118727374
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC NameN-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3)oc2c1
InChIInChI=1S/C25H30N2O5/c1-27(17-18-10-6-5-7-11-18)13-9-4-3-8-12-26-25(30)23-16-21(29)24-20(28)14-19(31-2)15-22(24)32-23/h5-7,10-11,14-16,28H,3-4,8-9,12-13,17H2,1-2H3,(H,26,30)
InChIKeyKHPUGLUCKUBSEX-UHFFFAOYSA-N
XLogP3.93
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide (CID 118727374) is N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide is COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3)oc2c1.
What is the InChIKey of N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
The InChIKey is KHPUGLUCKUBSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-27(17-18-10-6-5-7-11-18)13-9-4-3-8-12-26-25(30)23-16-21(29)24-20(28)14-19(31-2)15-22(24)32-23/h5-7,10-11,14-16,28H,3-4,8-9,12-13,17H2,1-2H3,(H,26,30).
What are the key properties of N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[benzyl(methyl)amino]hexyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 118727374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).