prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate

C14H16INO3 — CID 10571373

IUPACprop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate
SMILESC=CCOC(=O)CCNC(=O)c1ccc(CI)cc1
InChIInChI=1S/C14H16INO3/c1-2-9-19-13(17)7-8-16-14(18)12-5-3-11(10-15)4-6-12/h2-6H,1,7-10H2,(H,16,18)
InChIKeyIBMCAWRHUKUILJ-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.47
Rot. Bonds7

About prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate

prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate (PubChem CID 10571373) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate
PubChem CID10571373
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Nameprop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate
SMILESC=CCOC(=O)CCNC(=O)c1ccc(CI)cc1
InChIInChI=1S/C14H16INO3/c1-2-9-19-13(17)7-8-16-14(18)12-5-3-11(10-15)4-6-12/h2-6H,1,7-10H2,(H,16,18)
InChIKeyIBMCAWRHUKUILJ-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-[(4-fluorobenzoyl)amino]ethyl]carbamate
CID 108570849
ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
CID 173391880
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827110
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
N-[(E)-pent-3-enyl]-4-prop-2-enoxybenzamide
CID 115627677
prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417
prop-2-enyl 3-[4-(hydroxymethylcarbamoyloxy)phenyl]propanoate
CID 138627874

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate?
The IUPAC name of prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate (CID 10571373) is prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate.
What is the SMILES notation for prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate?
The canonical SMILES for prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate is C=CCOC(=O)CCNC(=O)c1ccc(CI)cc1.
What is the InChIKey of prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate?
The InChIKey is IBMCAWRHUKUILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c1-2-9-19-13(17)7-8-16-14(18)12-5-3-11(10-15)4-6-12/h2-6H,1,7-10H2,(H,16,18).
What are the key properties of prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate?
prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate has a molecular weight of 373.19 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 10571373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).