N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide

C20H22N2O3 — CID 11267735

IUPACN-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
SMILESCC1=C(CCCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N2O3/c1-14-15(8-3-2-4-11-18(23)22-13-7-12-21)20(25)17-10-6-5-9-16(17)19(14)24/h5-6,9-10H,2-4,7-8,11,13H2,1H3,(H,22,23)
InChIKeyJWFABDXKUDSHHO-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.36
Rot. Bonds8

About N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide

N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide (PubChem CID 11267735) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
PubChem CID11267735
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide
SMILESCC1=C(CCCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N2O3/c1-14-15(8-3-2-4-11-18(23)22-13-7-12-21)20(25)17-10-6-5-9-16(17)19(14)24/h5-6,9-10H,2-4,7-8,11,13H2,1H3,(H,22,23)
InChIKeyJWFABDXKUDSHHO-UHFFFAOYSA-N
XLogP3.36
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
The IUPAC name of N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide (CID 11267735) is N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide.
What is the SMILES notation for N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
The canonical SMILES for N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide is CC1=C(CCCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
The InChIKey is JWFABDXKUDSHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-15(8-3-2-4-11-18(23)22-13-7-12-21)20(25)17-10-6-5-9-16(17)19(14)24/h5-6,9-10H,2-4,7-8,11,13H2,1H3,(H,22,23).
What are the key properties of N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide?
N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide has a molecular weight of 338.41 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanamide is sourced from PubChem (CID 11267735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).