3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C12H16ClIN2O3 — CID 119911438

IUPAC3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)Nc1ccc(I)cc1.Cl
InChIInChI=1S/C12H15IN2O3.ClH/c1-15(7-6-12(17)18)8-11(16)14-10-4-2-9(13)3-5-10;/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18);1H
InChIKeyCPBGPDPFHMMSBH-UHFFFAOYSA-N
MW398.63 g/mol
LogP2.06
Rot. Bonds6

About 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911438) has the molecular formula C12H16ClIN2O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911438
Molecular FormulaC12H16ClIN2O3
Molecular Weight398.63 g/mol
Exact Mass397.99
IUPAC Name3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)Nc1ccc(I)cc1.Cl
InChIInChI=1S/C12H15IN2O3.ClH/c1-15(7-6-12(17)18)8-11(16)14-10-4-2-9(13)3-5-10;/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18);1H
InChIKeyCPBGPDPFHMMSBH-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(4-iodophenyl)acetamide
CID 8712033
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-iodophenyl)acetamide
CID 8756770
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
3-[butyl(methyl)amino]-N-(4-iodophenyl)propanamide
CID 108795422
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 82224717
N-(4-iodophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9102980
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
2-[[2-(4-bromoanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442287
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(4-iodophenyl)acetamide
CID 27218169
3-[[2-(2,6-diethylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911645
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119911438) is 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC(=O)Nc1ccc(I)cc1.Cl.
What is the InChIKey of 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is CPBGPDPFHMMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3.ClH/c1-15(7-6-12(17)18)8-11(16)14-10-4-2-9(13)3-5-10;/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18);1H.
What are the key properties of 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 398.63 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).