2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C21H32N4O6 — CID 170749250

IUPAC2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)CCC(C=O)N(C)C(=O)c1c(C=O)cccc1NCCOCCOCCN
InChIInChI=1S/C21H32N4O6/c1-23-19(28)7-6-17(15-27)25(2)21(29)20-16(14-26)4-3-5-18(20)24-9-11-31-13-12-30-10-8-22/h3-5,14-15,17,24H,6-13,22H2,1-2H3,(H,23,28)
InChIKeyHIPQEZSPMLXLPD-UHFFFAOYSA-N
MW436.51 g/mol
LogP0.07
Rot. Bonds16

About 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide

2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 170749250) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID170749250
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)CCC(C=O)N(C)C(=O)c1c(C=O)cccc1NCCOCCOCCN
InChIInChI=1S/C21H32N4O6/c1-23-19(28)7-6-17(15-27)25(2)21(29)20-16(14-26)4-3-5-18(20)24-9-11-31-13-12-30-10-8-22/h3-5,14-15,17,24H,6-13,22H2,1-2H3,(H,23,28)
InChIKeyHIPQEZSPMLXLPD-UHFFFAOYSA-N
XLogP0.07
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine
CID 163266221
2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide
CID 163266017
2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 154689621
N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide
CID 169258062
2-(7-aminoheptylamino)-6-formyl-N-methyl-N'-(5-oxopentoxy)benzohydrazide
CID 163266159
N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-6-(6-oxohexoxy)benzamide
CID 164592353
7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
CID 167470955
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-8-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]naphthalene-1-carbaldehyde
CID 154003759
N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide
CID 166714864
N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide
CID 164592215
4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 170749250) is 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)CCC(C=O)N(C)C(=O)c1c(C=O)cccc1NCCOCCOCCN.
What is the InChIKey of 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is HIPQEZSPMLXLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-23-19(28)7-6-17(15-27)25(2)21(29)20-16(14-26)4-3-5-18(20)24-9-11-31-13-12-30-10-8-22/h3-5,14-15,17,24H,6-13,22H2,1-2H3,(H,23,28).
What are the key properties of 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 436.51 g/mol, XLogP of 0.07, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 170749250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).