4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one

C14H20IN3O — CID 134601378

IUPAC4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one
SMILESCC(C)(C)CN1CCN(c2ccc(I)nc2)C(=O)C1
InChIInChI=1S/C14H20IN3O/c1-14(2,3)10-17-6-7-18(13(19)9-17)11-4-5-12(15)16-8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyKISKMLZIXMGRFU-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.38
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one

4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one (PubChem CID 134601378) has the molecular formula C14H20IN3O and a molecular weight of 373.24 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one
PubChem CID134601378
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one
SMILESCC(C)(C)CN1CCN(c2ccc(I)nc2)C(=O)C1
InChIInChI=1S/C14H20IN3O/c1-14(2,3)10-17-6-7-18(13(19)9-17)11-4-5-12(15)16-8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyKISKMLZIXMGRFU-UHFFFAOYSA-N
XLogP2.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(6-tert-butyl-3-pyridinyl)-4-(2-hydroxypropyl)piperazin-2-one
CID 134595637
1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one
CID 134405874
1-(6-tert-butyl-3-pyridinyl)-4-methylpiperazin-2-one
CID 134595424
4-amino-1-(6-iodo-3-pyridinyl)piperidin-2-one
CID 134601373
1-(6-amino-3-pyridinyl)-4-benzylpiperazin-2-one
CID 69235175
4-(6-tert-butyl-3-pyridinyl)-3-oxopiperazine-1-carbaldehyde
CID 134595464
4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 134595619
1-(6-iodo-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715519
1-(2-methoxy-4-pyridinyl)-4-(1,3-thiazol-5-ylmethyl)piperazin-2-one
CID 155974357
4-[[4-(hydroxymethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 110009222
4-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 167859840
4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one
CID 139539044

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one (CID 134601378) is 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one is CC(C)(C)CN1CCN(c2ccc(I)nc2)C(=O)C1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one?
The InChIKey is KISKMLZIXMGRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O/c1-14(2,3)10-17-6-7-18(13(19)9-17)11-4-5-12(15)16-8-11/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one?
4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one has a molecular weight of 373.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one is sourced from PubChem (CID 134601378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).