N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide

C12H16IN3O2 — CID 54993141

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1ccc(I)cc1
InChIInChI=1S/C12H16IN3O2/c1-2-16(8-7-11(14)15-18)12(17)9-3-5-10(13)6-4-9/h3-6,18H,2,7-8H2,1H3,(H2,14,15)
InChIKeyMNNSORZJMFOSQU-UHFFFAOYSA-N
MW361.18 g/mol
LogP1.89
Rot. Bonds5

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide (PubChem CID 54993141) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
PubChem CID54993141
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1ccc(I)cc1
InChIInChI=1S/C12H16IN3O2/c1-2-16(8-7-11(14)15-18)12(17)9-3-5-10(13)6-4-9/h3-6,18H,2,7-8H2,1H3,(H2,14,15)
InChIKeyMNNSORZJMFOSQU-UHFFFAOYSA-N
XLogP1.89
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methoxy-4-methylbenzamide
CID 76910609
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 76936987
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-6-oxo-1H-pyridine-2-carboxamide
CID 114040473
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-propan-2-yloxybenzamide
CID 76977901
N-(3-amino-3-hydroxyiminopropyl)-4-fluoro-N-(2-methylpropyl)benzamide
CID 76917276
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-3-iodobenzamide
CID 76929197
N-(3-amino-3-hydroxyiminopropyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 76917368
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylpyrazole-3-carboxamide
CID 76977761
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
CID 76922764
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide (CID 54993141) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide is CCN(CC/C(N)=N/O)C(=O)c1ccc(I)cc1.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide?
The InChIKey is MNNSORZJMFOSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2/c1-2-16(8-7-11(14)15-18)12(17)9-3-5-10(13)6-4-9/h3-6,18H,2,7-8H2,1H3,(H2,14,15).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide has a molecular weight of 361.18 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-4-iodobenzamide is sourced from PubChem (CID 54993141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).