N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide

C17H20N2O3 — CID 5165162

IUPACN-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide
SMILESCCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C
InChIInChI=1S/C17H20N2O3/c1-5-13(20)19(10(2)3)15-14(18-4)16(21)11-8-6-7-9-12(11)17(15)22/h6-10,18H,5H2,1-4H3
InChIKeySTRLJVAPUPIDGJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.14
Rot. Bonds4

About N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide

N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide (PubChem CID 5165162) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide
PubChem CID5165162
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide
SMILESCCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C
InChIInChI=1S/C17H20N2O3/c1-5-13(20)19(10(2)3)15-14(18-4)16(21)11-8-6-7-9-12(11)17(15)22/h6-10,18H,5H2,1-4H3
InChIKeySTRLJVAPUPIDGJ-UHFFFAOYSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide?
The IUPAC name of N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide (CID 5165162) is N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide is CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C.
What is the InChIKey of N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide?
The InChIKey is STRLJVAPUPIDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-5-13(20)19(10(2)3)15-14(18-4)16(21)11-8-6-7-9-12(11)17(15)22/h6-10,18H,5H2,1-4H3.
What are the key properties of N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide?
N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide has a molecular weight of 300.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 5165162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).