2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one

C13H17ClIN3O — CID 143338881

IUPAC2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(I)CC1
InChIInChI=1S/C13H17ClIN3O/c14-11-3-1-10(2-4-11)9-12(16)13(19)17-5-7-18(15)8-6-17/h1-4,12H,5-9,16H2
InChIKeyWOOASQHYGVBRPG-UHFFFAOYSA-N
MW393.66 g/mol
LogP1.70
Rot. Bonds3

About 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one

2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one (PubChem CID 143338881) has the molecular formula C13H17ClIN3O and a molecular weight of 393.66 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
PubChem CID143338881
Molecular FormulaC13H17ClIN3O
Molecular Weight393.66 g/mol
Exact Mass393.01
IUPAC Name2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCN(I)CC1
InChIInChI=1S/C13H17ClIN3O/c14-11-3-1-10(2-4-11)9-12(16)13(19)17-5-7-18(15)8-6-17/h1-4,12H,5-9,16H2
InChIKeyWOOASQHYGVBRPG-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.66
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52944982
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 70731117
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one (CID 143338881) is 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one is NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(I)CC1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one?
The InChIKey is WOOASQHYGVBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClIN3O/c14-11-3-1-10(2-4-11)9-12(16)13(19)17-5-7-18(15)8-6-17/h1-4,12H,5-9,16H2.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one?
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one has a molecular weight of 393.66 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one is sourced from PubChem (CID 143338881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).