2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide

C22H36N4O3 — CID 166714865

IUPAC2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
SMILESC=CNCCOCCNCC(=O)Nc1cccc(C=O)c1CN(C)C(C)CCC
InChIInChI=1S/C22H36N4O3/c1-5-8-18(3)26(4)16-20-19(17-27)9-7-10-21(20)25-22(28)15-24-12-14-29-13-11-23-6-2/h6-7,9-10,17-18,23-24H,2,5,8,11-16H2,1,3-4H3,(H,25,28)
InChIKeyCEJSZQSZOPGWGL-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.40
Rot. Bonds16

About 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide

2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide (PubChem CID 166714865) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
PubChem CID166714865
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
SMILESC=CNCCOCCNCC(=O)Nc1cccc(C=O)c1CN(C)C(C)CCC
InChIInChI=1S/C22H36N4O3/c1-5-8-18(3)26(4)16-20-19(17-27)9-7-10-21(20)25-22(28)15-24-12-14-29-13-11-23-6-2/h6-7,9-10,17-18,23-24H,2,5,8,11-16H2,1,3-4H3,(H,25,28)
InChIKeyCEJSZQSZOPGWGL-UHFFFAOYSA-N
XLogP2.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
2-[2-[2-[amino-[(Z)-2-amino-3-formamidoprop-1-enyl]amino]ethylamino]ethoxy]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
CID 156882699
N-formyl-4-[[2-formyl-6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanoylamino]phenyl]methyl-methylamino]pentanamide
CID 166715214
4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide
CID 166715065
3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide
CID 156882816
tert-butyl N-[2-[2-[2-[[(1-formamido-1-oxopentan-2-yl)-methylamino]methyl]-3-formylanilino]-2-oxoethoxy]ethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamate;ethane
CID 156882535
N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide
CID 156883056
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
2-(propylamino)-N-[2-[[2-(propylamino)acetyl]amino]phenyl]acetamide;hydrochloride
CID 54601113
2-[2-(2-hydroxyethoxy)ethylamino]-N-(2-methoxyphenyl)acetamide
CID 55024321
N-[2-[(dimethylamino)methyl]phenyl]-2-(2-methoxyethylamino)acetamide
CID 79281335
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide (CID 166714865) is 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide is C=CNCCOCCNCC(=O)Nc1cccc(C=O)c1CN(C)C(C)CCC.
What is the InChIKey of 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide?
The InChIKey is CEJSZQSZOPGWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-8-18(3)26(4)16-20-19(17-27)9-7-10-21(20)25-22(28)15-24-12-14-29-13-11-23-6-2/h6-7,9-10,17-18,23-24H,2,5,8,11-16H2,1,3-4H3,(H,25,28).
What are the key properties of 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide?
2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide has a molecular weight of 404.56 g/mol, XLogP of 2.40, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide is sourced from PubChem (CID 166714865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).