4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide

C23H23N5O4 — CID 88514136

IUPAC4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide
SMILES[H]N=C(c1ccc(C(N)=O)c(C(=O)NCC=C)c1)c1ccc(C(N)=O)c(C(=O)NCC=C)c1
InChIInChI=1S/C23H23N5O4/c1-3-9-27-22(31)17-11-13(5-7-15(17)20(25)29)19(24)14-6-8-16(21(26)30)18(12-14)23(32)28-10-4-2/h3-8,11-12,24H,1-2,9-10H2,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)
InChIKeyPTSONQUXGAHOME-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.13
Rot. Bonds10

About 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide

4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide (PubChem CID 88514136) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide
PubChem CID88514136
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide
SMILES[H]N=C(c1ccc(C(N)=O)c(C(=O)NCC=C)c1)c1ccc(C(N)=O)c(C(=O)NCC=C)c1
InChIInChI=1S/C23H23N5O4/c1-3-9-27-22(31)17-11-13(5-7-15(17)20(25)29)19(24)14-6-8-16(21(26)30)18(12-14)23(32)28-10-4-2/h3-8,11-12,24H,1-2,9-10H2,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)
InChIKeyPTSONQUXGAHOME-UHFFFAOYSA-N
XLogP1.13
TPSA168.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide?
The IUPAC name of 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide (CID 88514136) is 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide?
The canonical SMILES for 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide is [H]N=C(c1ccc(C(N)=O)c(C(=O)NCC=C)c1)c1ccc(C(N)=O)c(C(=O)NCC=C)c1.
What is the InChIKey of 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide?
The InChIKey is PTSONQUXGAHOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-3-9-27-22(31)17-11-13(5-7-15(17)20(25)29)19(24)14-6-8-16(21(26)30)18(12-14)23(32)28-10-4-2/h3-8,11-12,24H,1-2,9-10H2,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32).
What are the key properties of 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide?
4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide has a molecular weight of 433.47 g/mol, XLogP of 1.13, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-(prop-2-enylcarbamoyl)benzenecarboximidoyl]-2-N-prop-2-enylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 88514136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).