7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide

C26H33N3O5 — CID 118727381

IUPAC7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide
SMILESCCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1OC
InChIInChI=1S/C26H33N3O5/c1-5-29(17-18-10-6-7-11-22(18)33-4)13-9-8-12-27-26(32)24-16-21(31)25-20(30)14-19(28(2)3)15-23(25)34-24/h6-7,10-11,14-16,30H,5,8-9,12-13,17H2,1-4H3,(H,27,32)
InChIKeyQVUJYBUVZJSRRW-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.61
Rot. Bonds11

About 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide

7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide (PubChem CID 118727381) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide
PubChem CID118727381
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide
SMILESCCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1OC
InChIInChI=1S/C26H33N3O5/c1-5-29(17-18-10-6-7-11-22(18)33-4)13-9-8-12-27-26(32)24-16-21(31)25-20(30)14-19(28(2)3)15-23(25)34-24/h6-7,10-11,14-16,30H,5,8-9,12-13,17H2,1-4H3,(H,27,32)
InChIKeyQVUJYBUVZJSRRW-UHFFFAOYSA-N
XLogP3.61
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide (CID 118727381) is 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide is CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1OC.
What is the InChIKey of 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide?
The InChIKey is QVUJYBUVZJSRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-29(17-18-10-6-7-11-22(18)33-4)13-9-8-12-27-26(32)24-16-21(31)25-20(30)14-19(28(2)3)15-23(25)34-24/h6-7,10-11,14-16,30H,5,8-9,12-13,17H2,1-4H3,(H,27,32).
What are the key properties of 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide?
7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 118727381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).