(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one

C14H18IN3O2 — CID 119299649

IUPAC(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C14H18IN3O2/c1-10(16)13(19)17-6-8-18(9-7-17)14(20)11-4-2-3-5-12(11)15/h2-5,10H,6-9,16H2,1H3/t10-/m0/s1
InChIKeyUOTTXJKPFZFWNY-JTQLQIEISA-N
MW387.22 g/mol
LogP0.92
Rot. Bonds2

About (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 119299649) has the molecular formula C14H18IN3O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID119299649
Molecular FormulaC14H18IN3O2
Molecular Weight387.22 g/mol
Exact Mass387.04
IUPAC Name(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C14H18IN3O2/c1-10(16)13(19)17-6-8-18(9-7-17)14(20)11-4-2-3-5-12(11)15/h2-5,10H,6-9,16H2,1H3/t10-/m0/s1
InChIKeyUOTTXJKPFZFWNY-JTQLQIEISA-N
XLogP0.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 55978583
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
N-ethyl-4-(2-iodobenzoyl)piperazine-1-carboxamide
CID 47126280
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-iodophenyl)methanone
CID 61400654
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
aziridin-1-yl-(3-iodo-2-methylphenyl)methanone
CID 130616512
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one (CID 119299649) is (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is UOTTXJKPFZFWNY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18IN3O2/c1-10(16)13(19)17-6-8-18(9-7-17)14(20)11-4-2-3-5-12(11)15/h2-5,10H,6-9,16H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 387.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119299649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).