(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone

C12H16IN3O — CID 22008221

IUPAC(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone
SMILESNC1CCN(C(=O)c2ccccc2I)CC1N
InChIInChI=1S/C12H16IN3O/c13-9-4-2-1-3-8(9)12(17)16-6-5-10(14)11(15)7-16/h1-4,10-11H,5-7,14-15H2
InChIKeyFPNDZMZFEMFFHG-UHFFFAOYSA-N
MW345.18 g/mol
LogP0.79
Rot. Bonds1

About (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone

(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone (PubChem CID 22008221) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone.

Molecular Properties

Compound Name(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone
PubChem CID22008221
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC Name(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone
SMILESNC1CCN(C(=O)c2ccccc2I)CC1N
InChIInChI=1S/C12H16IN3O/c13-9-4-2-1-3-8(9)12(17)16-6-5-10(14)11(15)7-16/h1-4,10-11H,5-7,14-15H2
InChIKeyFPNDZMZFEMFFHG-UHFFFAOYSA-N
XLogP0.79
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 50.79
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

(3-hydroxypyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55211972
(3-chloro-4-methylpiperidin-1-yl)-(2-iodophenyl)methanone
CID 102961362
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
(2-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371651
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
3,6-dihydro-2H-pyridin-1-yl-(2-iodophenyl)methanone
CID 10881534
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
(4-cyclopentylpiperazin-1-yl)-(2-iodophenyl)methanone
CID 60735523
(3-amino-4-methylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 114029419

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone?
The IUPAC name of (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone (CID 22008221) is (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone.
What is the SMILES notation for (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone?
The canonical SMILES for (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone is NC1CCN(C(=O)c2ccccc2I)CC1N.
What is the InChIKey of (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone?
The InChIKey is FPNDZMZFEMFFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O/c13-9-4-2-1-3-8(9)12(17)16-6-5-10(14)11(15)7-16/h1-4,10-11H,5-7,14-15H2.
What are the key properties of (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone?
(3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone has a molecular weight of 345.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminopiperidin-1-yl)-(2-iodophenyl)methanone is sourced from PubChem (CID 22008221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).