[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate

C15H14IN3O2 — CID 10668378

IUPAC[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C(=N/c2ccc(I)cc2)NN)c1
InChIInChI=1S/C15H14IN3O2/c1-10(20)21-14-4-2-3-11(9-14)15(19-17)18-13-7-5-12(16)6-8-13/h2-9H,17H2,1H3,(H,18,19)
InChIKeyRKHMUCHMSVVDOS-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.76
Rot. Bonds3

About [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate

[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate (PubChem CID 10668378) has the molecular formula C15H14IN3O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate
PubChem CID10668378
Molecular FormulaC15H14IN3O2
Molecular Weight395.20 g/mol
Exact Mass395.01
IUPAC Name[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C(=N/c2ccc(I)cc2)NN)c1
InChIInChI=1S/C15H14IN3O2/c1-10(20)21-14-4-2-3-11(9-14)15(19-17)18-13-7-5-12(16)6-8-13/h2-9H,17H2,1H3,(H,18,19)
InChIKeyRKHMUCHMSVVDOS-UHFFFAOYSA-N
XLogP2.76
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydrazinyl 3-acetyloxybenzoate
CID 70292592
[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate
CID 10596931
methyl 3-acetyloxybenzoate
CID 577969
(3-carbamothioylphenyl) acetate
CID 97046721
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
N-amino-N'-ethyl-3-methoxybenzenecarboximidamide
CID 61362080
N-amino-3-tert-butyl-N'-(3-methoxyphenyl)benzenecarboximidamide
CID 15981652
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976

Frequently Asked Questions

What is the IUPAC name of [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate?
The IUPAC name of [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate (CID 10668378) is [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate.
What is the SMILES notation for [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate?
The canonical SMILES for [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate is CC(=O)Oc1cccc(/C(=N/c2ccc(I)cc2)NN)c1.
What is the InChIKey of [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate?
The InChIKey is RKHMUCHMSVVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O2/c1-10(20)21-14-4-2-3-11(9-14)15(19-17)18-13-7-5-12(16)6-8-13/h2-9H,17H2,1H3,(H,18,19).
What are the key properties of [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate?
[3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate has a molecular weight of 395.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-amino-N'-(4-iodophenyl)carbamimidoyl]phenyl] acetate is sourced from PubChem (CID 10668378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).