1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride

C13H18ClIN2O — CID 119378221

IUPAC1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)Cc2cccc(I)c2)C1
InChIInChI=1S/C13H17IN2O.ClH/c14-11-4-1-3-10(7-11)8-13(17)16-6-2-5-12(15)9-16;/h1,3-4,7,12H,2,5-6,8-9,15H2;1H
InChIKeyRRVHOHVTJXAVHA-UHFFFAOYSA-N
MW380.66 g/mol
LogP2.21
Rot. Bonds2

About 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride

1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride (PubChem CID 119378221) has the molecular formula C13H18ClIN2O and a molecular weight of 380.66 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride
PubChem CID119378221
Molecular FormulaC13H18ClIN2O
Molecular Weight380.66 g/mol
Exact Mass380.02
IUPAC Name1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)Cc2cccc(I)c2)C1
InChIInChI=1S/C13H17IN2O.ClH/c14-11-4-1-3-10(7-11)8-13(17)16-6-2-5-12(15)9-16;/h1,3-4,7,12H,2,5-6,8-9,15H2;1H
InChIKeyRRVHOHVTJXAVHA-UHFFFAOYSA-N
XLogP2.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119410199
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761
1-(3-aminopiperidin-1-yl)-2-[3-[(3-methylphenyl)methoxy]phenyl]ethanone
CID 119378819
2-(3-iodophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119400954
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride (CID 119378221) is 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride is Cl.NC1CCCN(C(=O)Cc2cccc(I)c2)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride?
The InChIKey is RRVHOHVTJXAVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O.ClH/c14-11-4-1-3-10(7-11)8-13(17)16-6-2-5-12(15)9-16;/h1,3-4,7,12H,2,5-6,8-9,15H2;1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride?
1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride has a molecular weight of 380.66 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119378221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).