4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide

C22H35N3O6 — CID 170570417

IUPAC4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCCC(=O)NCCOOCCOCCOCCNC(=O)c1ccc(/C=C/N)cc1
InChIInChI=1S/C22H35N3O6/c1-2-3-4-21(26)24-12-14-30-31-18-17-29-16-15-28-13-11-25-22(27)20-7-5-19(6-8-20)9-10-23/h5-10H,2-4,11-18,23H2,1H3,(H,24,26)(H,25,27)/b10-9+
InChIKeyBWKQBNSVYGDUBU-MDZDMXLPSA-N
MW437.54 g/mol
LogP1.63
Rot. Bonds18

About 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide

4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 170570417) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID170570417
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Name4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCCC(=O)NCCOOCCOCCOCCNC(=O)c1ccc(/C=C/N)cc1
InChIInChI=1S/C22H35N3O6/c1-2-3-4-21(26)24-12-14-30-31-18-17-29-16-15-28-13-11-25-22(27)20-7-5-19(6-8-20)9-10-23/h5-10H,2-4,11-18,23H2,1H3,(H,24,26)(H,25,27)/b10-9+
InChIKeyBWKQBNSVYGDUBU-MDZDMXLPSA-N
XLogP1.63
TPSA121.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
4-formyl-N-[2-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 175868079
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 167513156
N-(2-butoxyethyl)-4-hydrazinylbenzamide
CID 62243133
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pentanamide
CID 54534992
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 175944386
N-[2-(2-aminoethoxy)ethyl]-4-butoxybenzamide
CID 63755737
ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate
CID 171841525
ethane;molecular hydrogen;N-[2-(2-propoxyethoxy)ethyl]pentanamide
CID 170639867
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687
N-[2-(2-hexoxyethoxy)ethyl]-4-(methylaminomethyl)benzamide
CID 90338093

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide (CID 170570417) is 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide is CCCCC(=O)NCCOOCCOCCOCCNC(=O)c1ccc(/C=C/N)cc1.
What is the InChIKey of 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is BWKQBNSVYGDUBU-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-2-3-4-21(26)24-12-14-30-31-18-17-29-16-15-28-13-11-25-22(27)20-7-5-19(6-8-20)9-10-23/h5-10H,2-4,11-18,23H2,1H3,(H,24,26)(H,25,27)/b10-9+.
What are the key properties of 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide?
4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 437.54 g/mol, XLogP of 1.63, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-aminoethenyl]-N-[2-[2-[2-[2-(pentanoylamino)ethylperoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 170570417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).