4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide

C18H20N6O4 — CID 122579596

IUPAC4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide
SMILES[N-]=[N+]=NCc1ccc(C(=O)NCCCNC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C18H20N6O4/c19-23-22-12-13-2-4-14(5-3-13)18(28)21-10-1-9-20-15(25)8-11-24-16(26)6-7-17(24)27/h2-7H,1,8-12H2,(H,20,25)(H,21,28)
InChIKeyZYJOZVZZUBYMFT-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.05
Rot. Bonds10

About 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide

4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide (PubChem CID 122579596) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide.

Molecular Properties

Compound Name4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide
PubChem CID122579596
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide
SMILES[N-]=[N+]=NCc1ccc(C(=O)NCCCNC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C18H20N6O4/c19-23-22-12-13-2-4-14(5-3-13)18(28)21-10-1-9-20-15(25)8-11-24-16(26)6-7-17(24)27/h2-7H,1,8-12H2,(H,20,25)(H,21,28)
InChIKeyZYJOZVZZUBYMFT-UHFFFAOYSA-N
XLogP1.05
TPSA144.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
CID 102482741
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
N-[2-(2-azidoethoxy)ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 156598819
4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide
CID 174020315
3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
N-[2-[2-[2-[3-(4-aminophenyl)propoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 138578170
N-(2-azidoethyl)-4-ethylbenzamide
CID 55136940

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide?
The IUPAC name of 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide (CID 122579596) is 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide.
What is the SMILES notation for 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide?
The canonical SMILES for 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide is [N-]=[N+]=NCc1ccc(C(=O)NCCCNC(=O)CCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide?
The InChIKey is ZYJOZVZZUBYMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c19-23-22-12-13-2-4-14(5-3-13)18(28)21-10-1-9-20-15(25)8-11-24-16(26)6-7-17(24)27/h2-7H,1,8-12H2,(H,20,25)(H,21,28).
What are the key properties of 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide?
4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide has a molecular weight of 384.40 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide is sourced from PubChem (CID 122579596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).