N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide

C21H22N2O4 — CID 118727383

IUPACN-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide
SMILESCN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-23(14-15-7-3-2-4-8-15)12-6-11-22-21(26)19-13-17(25)20-16(24)9-5-10-18(20)27-19/h2-5,7-10,13,24H,6,11-12,14H2,1H3,(H,22,26)
InChIKeyMGVJWIGUSQXNFZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.75
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide (PubChem CID 118727383) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide
PubChem CID118727383
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide
SMILESCN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-23(14-15-7-3-2-4-8-15)12-6-11-22-21(26)19-13-17(25)20-16(24)9-5-10-18(20)27-19/h2-5,7-10,13,24H,6,11-12,14H2,1H3,(H,22,26)
InChIKeyMGVJWIGUSQXNFZ-UHFFFAOYSA-N
XLogP2.75
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide (CID 118727383) is N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide is CN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide?
The InChIKey is MGVJWIGUSQXNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23(14-15-7-3-2-4-8-15)12-6-11-22-21(26)19-13-17(25)20-16(24)9-5-10-18(20)27-19/h2-5,7-10,13,24H,6,11-12,14H2,1H3,(H,22,26).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-5-hydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 118727383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).