1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one

C9H17IN2O2 — CID 174268903

IUPAC1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(I)CC1
InChIInChI=1S/C9H17IN2O2/c1-14-8-2-3-9(13)11-4-6-12(10)7-5-11/h2-8H2,1H3
InChIKeyFSWXRWQSHHGIAT-UHFFFAOYSA-N
MW312.15 g/mol
LogP0.91
Rot. Bonds4

About 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one

1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one (PubChem CID 174268903) has the molecular formula C9H17IN2O2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
PubChem CID174268903
Molecular FormulaC9H17IN2O2
Molecular Weight312.15 g/mol
Exact Mass312.03
IUPAC Name1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(I)CC1
InChIInChI=1S/C9H17IN2O2/c1-14-8-2-3-9(13)11-4-6-12(10)7-5-11/h2-8H2,1H3
InChIKeyFSWXRWQSHHGIAT-UHFFFAOYSA-N
XLogP0.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one
CID 91306417
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466
1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
CID 107161082
1-[4-(2-aminoethoxy)piperidin-1-yl]-4-methoxybutan-1-one
CID 82701031
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119622312
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 56802145
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 87004663
(2S)-N-cyclopentyl-2-[4-(4-methoxybutanoyl)piperazin-1-yl]propanamide
CID 95977783
1-[4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108569704

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one (CID 174268903) is 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one is COCCCC(=O)N1CCN(I)CC1.
What is the InChIKey of 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one?
The InChIKey is FSWXRWQSHHGIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O2/c1-14-8-2-3-9(13)11-4-6-12(10)7-5-11/h2-8H2,1H3.
What are the key properties of 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one?
1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one has a molecular weight of 312.15 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 174268903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).