N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide

C22H33N3O6 — CID 174321847

IUPACN-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide
SMILESCCCOCCOCCNc1cccc(C(=O)N(C=O)C(CCC=O)C(=O)NC)c1C
InChIInChI=1S/C22H33N3O6/c1-4-12-30-14-15-31-13-10-24-19-8-5-7-18(17(19)2)22(29)25(16-27)20(9-6-11-26)21(28)23-3/h5,7-8,11,16,20,24H,4,6,9-10,12-15H2,1-3H3,(H,23,28)
InChIKeySPUKMPQUHCKIPT-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.54
Rot. Bonds16

About N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide

N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide (PubChem CID 174321847) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide.

Molecular Properties

Compound NameN-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide
PubChem CID174321847
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC NameN-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide
SMILESCCCOCCOCCNc1cccc(C(=O)N(C=O)C(CCC=O)C(=O)NC)c1C
InChIInChI=1S/C22H33N3O6/c1-4-12-30-14-15-31-13-10-24-19-8-5-7-18(17(19)2)22(29)25(16-27)20(9-6-11-26)21(28)23-3/h5,7-8,11,16,20,24H,4,6,9-10,12-15H2,1-3H3,(H,23,28)
InChIKeySPUKMPQUHCKIPT-UHFFFAOYSA-N
XLogP1.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;ethane
CID 171627638
(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide
CID 176700029
3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 145229617
2-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544
N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol
CID 155749242
N-formyl-4-hydroxy-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 142327258
tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate
CID 167470035
2-[formyl-[[2-methyl-6-[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-3-oxopropyl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
CID 153393791
2-[(2,6-dimethylphenyl)methyl-formylamino]-N-methyl-5-oxopentanamide;ethane
CID 153393704
tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane
CID 178004565
N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide
CID 170074247
2-[2-(ethylamino)ethylamino]-N-(1-formamido-1-oxopentan-2-yl)-N-formyl-6-methylbenzamide
CID 169257390

Frequently Asked Questions

What is the IUPAC name of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide?
The IUPAC name of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide (CID 174321847) is N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide.
What is the SMILES notation for N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide?
The canonical SMILES for N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide is CCCOCCOCCNc1cccc(C(=O)N(C=O)C(CCC=O)C(=O)NC)c1C.
What is the InChIKey of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide?
The InChIKey is SPUKMPQUHCKIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-4-12-30-14-15-31-13-10-24-19-8-5-7-18(17(19)2)22(29)25(16-27)20(9-6-11-26)21(28)23-3/h5,7-8,11,16,20,24H,4,6,9-10,12-15H2,1-3H3,(H,23,28).
What are the key properties of N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide?
N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide has a molecular weight of 435.52 g/mol, XLogP of 1.54, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide is sourced from PubChem (CID 174321847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).