2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide

C20H28N2O3 — CID 87018454

IUPAC2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)Cc1cc(=O)oc2cc(CC)ccc12
InChIInChI=1S/C20H28N2O3/c1-4-9-21-19(23)14-22(10-5-2)13-16-12-20(24)25-18-11-15(6-3)7-8-17(16)18/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,21,23)
InChIKeySZBYXABVRSUJOH-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.09
Rot. Bonds9

About 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide

2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide (PubChem CID 87018454) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide
PubChem CID87018454
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)Cc1cc(=O)oc2cc(CC)ccc12
InChIInChI=1S/C20H28N2O3/c1-4-9-21-19(23)14-22(10-5-2)13-16-12-20(24)25-18-11-15(6-3)7-8-17(16)18/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,21,23)
InChIKeySZBYXABVRSUJOH-UHFFFAOYSA-N
XLogP3.09
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide?
The IUPAC name of 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide (CID 87018454) is 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide?
The canonical SMILES for 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide is CCCNC(=O)CN(CCC)Cc1cc(=O)oc2cc(CC)ccc12.
What is the InChIKey of 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide?
The InChIKey is SZBYXABVRSUJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-9-21-19(23)14-22(10-5-2)13-16-12-20(24)25-18-11-15(6-3)7-8-17(16)18/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,21,23).
What are the key properties of 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide?
2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide has a molecular weight of 344.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide is sourced from PubChem (CID 87018454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).