3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide

C14H15I3N4O2 — CID 141409902

IUPAC3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide
SMILESC=CCN(CC=C)NC(=O)c1c(I)c(N)c(I)c(C(N)=O)c1I
InChIInChI=1S/C14H15I3N4O2/c1-3-5-21(6-4-2)20-14(23)8-9(15)7(13(19)22)10(16)12(18)11(8)17/h3-4H,1-2,5-6,18H2,(H2,19,22)(H,20,23)
InChIKeyMCLFZBPZEAIWDR-UHFFFAOYSA-N
MW652.01 g/mol
LogP2.50
Rot. Bonds7

About 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide

3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide (PubChem CID 141409902) has the molecular formula C14H15I3N4O2 and a molecular weight of 652.01 g/mol. Its IUPAC name is 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide
PubChem CID141409902
Molecular FormulaC14H15I3N4O2
Molecular Weight652.01 g/mol
Exact Mass651.83
IUPAC Name3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide
SMILESC=CCN(CC=C)NC(=O)c1c(I)c(N)c(I)c(C(N)=O)c1I
InChIInChI=1S/C14H15I3N4O2/c1-3-5-21(6-4-2)20-14(23)8-9(15)7(13(19)22)10(16)12(18)11(8)17/h3-4H,1-2,5-6,18H2,(H2,19,22)(H,20,23)
InChIKeyMCLFZBPZEAIWDR-UHFFFAOYSA-N
XLogP2.50
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.01
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide?
The IUPAC name of 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide (CID 141409902) is 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide?
The canonical SMILES for 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide is C=CCN(CC=C)NC(=O)c1c(I)c(N)c(I)c(C(N)=O)c1I.
What is the InChIKey of 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide?
The InChIKey is MCLFZBPZEAIWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I3N4O2/c1-3-5-21(6-4-2)20-14(23)8-9(15)7(13(19)22)10(16)12(18)11(8)17/h3-4H,1-2,5-6,18H2,(H2,19,22)(H,20,23).
What are the key properties of 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide?
3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide has a molecular weight of 652.01 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[bis(prop-2-enyl)amino]carbamoyl]-2,4,6-triiodobenzamide is sourced from PubChem (CID 141409902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).