1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone

C13H19IN2O3 — CID 43791424

IUPAC1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2ccc(I)o2)CC1
InChIInChI=1S/C13H19IN2O3/c1-18-9-13(17)16-6-4-10(5-7-16)15-8-11-2-3-12(14)19-11/h2-3,10,15H,4-9H2,1H3
InChIKeyNUJWPQBHHVOILD-UHFFFAOYSA-N
MW378.21 g/mol
LogP1.61
Rot. Bonds5

About 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone

1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 43791424) has the molecular formula C13H19IN2O3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
PubChem CID43791424
Molecular FormulaC13H19IN2O3
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Name1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2ccc(I)o2)CC1
InChIInChI=1S/C13H19IN2O3/c1-18-9-13(17)16-6-4-10(5-7-16)15-8-11-2-3-12(14)19-11/h2-3,10,15H,4-9H2,1H3
InChIKeyNUJWPQBHHVOILD-UHFFFAOYSA-N
XLogP1.61
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(5-ethylthiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 62346804
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536
1-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 43747533
N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine
CID 43791483
2-methoxy-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]ethanone
CID 43747569
tert-butyl 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidine-1-carboxylate
CID 103699049
tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate
CID 107241835
1-[4-(2,2-dimethylpropylamino)piperidin-1-yl]-2-methoxyethanone
CID 61325359
1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 102833978
2-methoxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidin-1-yl]ethanone
CID 43747634
4-N-[(5-iodofuran-2-yl)methyl]cyclohexane-1,4-diamine
CID 62318504
N-[(5-iodofuran-2-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 43779441

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone (CID 43791424) is 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NCc2ccc(I)o2)CC1.
What is the InChIKey of 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is NUJWPQBHHVOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O3/c1-18-9-13(17)16-6-4-10(5-7-16)15-8-11-2-3-12(14)19-11/h2-3,10,15H,4-9H2,1H3.
What are the key properties of 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 378.21 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 43791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).