N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

C20H27N3O3 — CID 56951845

IUPACN-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCCN(CC)CCCNC1=C(N(C)C(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O3/c1-5-23(6-2)13-9-12-21-17-18(22(4)14(3)24)20(26)16-11-8-7-10-15(16)19(17)25/h7-8,10-11,21H,5-6,9,12-13H2,1-4H3
InChIKeyBFRXUYUSNFNDHS-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.08
Rot. Bonds8

About N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (PubChem CID 56951845) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
PubChem CID56951845
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCCN(CC)CCCNC1=C(N(C)C(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O3/c1-5-23(6-2)13-9-12-21-17-18(22(4)14(3)24)20(26)16-11-8-7-10-15(16)19(17)25/h7-8,10-11,21H,5-6,9,12-13H2,1-4H3
InChIKeyBFRXUYUSNFNDHS-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The IUPAC name of N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (CID 56951845) is N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The canonical SMILES for N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is CCN(CC)CCCNC1=C(N(C)C(C)=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The InChIKey is BFRXUYUSNFNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-23(6-2)13-9-12-21-17-18(22(4)14(3)24)20(26)16-11-8-7-10-15(16)19(17)25/h7-8,10-11,21H,5-6,9,12-13H2,1-4H3.
What are the key properties of N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide has a molecular weight of 357.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 56951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).