N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide

C23H26N2O5 — CID 71508316

IUPACN-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc2cc(C(=O)NCCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIInChI=1S/C23H26N2O5/c1-25(15-16-8-5-4-6-9-16)11-7-10-24-22(26)18-12-17-13-20(28-2)21(29-3)14-19(17)30-23(18)27/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,24,26)
InChIKeyHKVWHYBYNQUNIC-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.06
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide (PubChem CID 71508316) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide
PubChem CID71508316
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc2cc(C(=O)NCCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIInChI=1S/C23H26N2O5/c1-25(15-16-8-5-4-6-9-16)11-7-10-24-22(26)18-12-17-13-20(28-2)21(29-3)14-19(17)30-23(18)27/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,24,26)
InChIKeyHKVWHYBYNQUNIC-UHFFFAOYSA-N
XLogP3.06
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide (CID 71508316) is N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide is COc1cc2cc(C(=O)NCCCN(C)Cc3ccccc3)c(=O)oc2cc1OC.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide?
The InChIKey is HKVWHYBYNQUNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-25(15-16-8-5-4-6-9-16)11-7-10-24-22(26)18-12-17-13-20(28-2)21(29-3)14-19(17)30-23(18)27/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,24,26).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71508316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).