N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide

C12H12INO2 — CID 104627858

IUPACN-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H12INO2/c1-3-7-14(4-2)12(16)9-5-6-10(13)11(15)8-9/h1,5-6,8,15H,4,7H2,2H3
InChIKeyYEILJZSNWKFJBW-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.09
Rot. Bonds3

About N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide

N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide (PubChem CID 104627858) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide
PubChem CID104627858
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC NameN-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H12INO2/c1-3-7-14(4-2)12(16)9-5-6-10(13)11(15)8-9/h1,5-6,8,15H,4,7H2,2H3
InChIKeyYEILJZSNWKFJBW-UHFFFAOYSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-hydroxy-4-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 104627951
3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
CID 78970389
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
N-ethyl-3-hydroxy-4-iodo-N-propan-2-ylbenzamide
CID 104627791
N-ethyl-2-oxo-N-prop-2-ynyl-1H-pyridine-4-carboxamide
CID 103764491
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
N-ethyl-3-hydroxy-4-iodo-N-(4-methylphenyl)benzamide
CID 104627675
N-ethyl-5-hydroxy-N-prop-2-ynylpyridine-3-carboxamide
CID 79725826
N-ethyl-N-prop-2-ynylthiophene-3-carboxamide
CID 78970586
2-[(4-amino-3-iodobenzoyl)-prop-2-ynylamino]acetic acid
CID 112750881
N-ethyl-2-hydroxy-5-methoxy-N-prop-2-ynylbenzamide
CID 78971160
N-ethyl-N-prop-2-ynyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78970661

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide?
The IUPAC name of N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide (CID 104627858) is N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide?
The canonical SMILES for N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide is C#CCN(CC)C(=O)c1ccc(I)c(O)c1.
What is the InChIKey of N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide?
The InChIKey is YEILJZSNWKFJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-3-7-14(4-2)12(16)9-5-6-10(13)11(15)8-9/h1,5-6,8,15H,4,7H2,2H3.
What are the key properties of N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide?
N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide has a molecular weight of 329.14 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide is sourced from PubChem (CID 104627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).