1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide

C16H23I2N3O2 — CID 123276398

IUPAC1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(CCCNCc2cc(I)cc(I)c2O)C1
InChIInChI=1S/C16H23I2N3O2/c17-13-7-12(15(22)14(18)8-13)9-20-4-2-6-21-5-1-3-11(10-21)16(19)23/h7-8,11,20,22H,1-6,9-10H2,(H2,19,23)
InChIKeyNITGIHMMBADJGO-UHFFFAOYSA-N
MW543.19 g/mol
LogP2.28
Rot. Bonds7

About 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide

1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide (PubChem CID 123276398) has the molecular formula C16H23I2N3O2 and a molecular weight of 543.19 g/mol. Its IUPAC name is 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide
PubChem CID123276398
Molecular FormulaC16H23I2N3O2
Molecular Weight543.19 g/mol
Exact Mass542.99
IUPAC Name1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(CCCNCc2cc(I)cc(I)c2O)C1
InChIInChI=1S/C16H23I2N3O2/c17-13-7-12(15(22)14(18)8-13)9-20-4-2-6-21-5-1-3-11(10-21)16(19)23/h7-8,11,20,22H,1-6,9-10H2,(H2,19,23)
InChIKeyNITGIHMMBADJGO-UHFFFAOYSA-N
XLogP2.28
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.19
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 119041326
2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
CID 119041348
1-[3-(methylamino)propyl]piperidine-3-carboxamide
CID 61386237
1-(3-bromopropyl)piperidine-3-carboxamide
CID 61287309
1-[3-[(5-chloro-3-fluoro-2-pyridinyl)amino]propyl]piperidine-3-carboxamide
CID 134697105
1-[3-[(5-fluoro-3-pyridinyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 118767012
(3S)-1-dodecylpiperidine-3-carboxamide
CID 98141559
(3S)-1-[4-(3,4-dichlorophenyl)butyl]piperidine-3-carboxamide
CID 99785633
(3S)-1-[3-[(4-carbamoyl-3-chlorophenyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 97445320
1-[6-(hydroxyamino)-6-oxohexyl]piperidine-3-carboxamide
CID 175801868
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
(3R)-1-[3-[[(2S)-2-methylpentanoyl]amino]propyl]piperidine-3-carboxamide
CID 100840842

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide (CID 123276398) is 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide is NC(=O)C1CCCN(CCCNCc2cc(I)cc(I)c2O)C1.
What is the InChIKey of 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide?
The InChIKey is NITGIHMMBADJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23I2N3O2/c17-13-7-12(15(22)14(18)8-13)9-20-4-2-6-21-5-1-3-11(10-21)16(19)23/h7-8,11,20,22H,1-6,9-10H2,(H2,19,23).
What are the key properties of 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide?
1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide has a molecular weight of 543.19 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 123276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).