N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide

C23H33N3O3 — CID 11406903

IUPACN-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCCCCN(C(=O)CN(C)C)C1=C(N(CC)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H33N3O3/c1-7-9-14-26(19(27)15-24(5)6)21-20(25(8-2)16(3)4)22(28)17-12-10-11-13-18(17)23(21)29/h10-13,16H,7-9,14-15H2,1-6H3
InChIKeyFLTMHYKKWCAVBS-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.20
Rot. Bonds9

About N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide

N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 11406903) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID11406903
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCCCCN(C(=O)CN(C)C)C1=C(N(CC)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H33N3O3/c1-7-9-14-26(19(27)15-24(5)6)21-20(25(8-2)16(3)4)22(28)17-12-10-11-13-18(17)23(21)29/h10-13,16H,7-9,14-15H2,1-6H3
InChIKeyFLTMHYKKWCAVBS-UHFFFAOYSA-N
XLogP3.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide (CID 11406903) is N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide is CCCCN(C(=O)CN(C)C)C1=C(N(CC)C(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is FLTMHYKKWCAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-9-14-26(19(27)15-24(5)6)21-20(25(8-2)16(3)4)22(28)17-12-10-11-13-18(17)23(21)29/h10-13,16H,7-9,14-15H2,1-6H3.
What are the key properties of N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide?
N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(dimethylamino)-N-[3-[ethyl(propan-2-yl)amino]-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 11406903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).