N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide

C26H32N2O6 — CID 118727380

IUPACN-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide
SMILESCCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIInChI=1S/C26H32N2O6/c1-3-28(17-18-10-6-7-11-22(18)33-2)13-9-5-4-8-12-27-26(32)24-16-21(31)25-20(30)14-19(29)15-23(25)34-24/h6-7,10-11,14-16,29-30H,3-5,8-9,12-13,17H2,1-2H3,(H,27,32)
InChIKeyWRIYQQARUZJNOE-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.03
Rot. Bonds12

About N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide

N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 118727380) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide
PubChem CID118727380
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC NameN-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide
SMILESCCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIInChI=1S/C26H32N2O6/c1-3-28(17-18-10-6-7-11-22(18)33-2)13-9-5-4-8-12-27-26(32)24-16-21(31)25-20(30)14-19(29)15-23(25)34-24/h6-7,10-11,14-16,29-30H,3-5,8-9,12-13,17H2,1-2H3,(H,27,32)
InChIKeyWRIYQQARUZJNOE-UHFFFAOYSA-N
XLogP4.03
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide (CID 118727380) is N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide is CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC.
What is the InChIKey of N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide?
The InChIKey is WRIYQQARUZJNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-3-28(17-18-10-6-7-11-22(18)33-2)13-9-5-4-8-12-27-26(32)24-16-21(31)25-20(30)14-19(29)15-23(25)34-24/h6-7,10-11,14-16,29-30H,3-5,8-9,12-13,17H2,1-2H3,(H,27,32).
What are the key properties of N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide?
N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 118727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).