1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C15H19IN2O2 — CID 64962688

IUPAC1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(c2cccc(I)c2)C1=O
InChIInChI=1S/C15H19IN2O2/c1-10(2)8-13-15(20)18(7-6-14(19)17-13)12-5-3-4-11(16)9-12/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,19)
InChIKeyVFPNXGZBVDDNEH-UHFFFAOYSA-N
MW386.23 g/mol
LogP2.56
Rot. Bonds3

About 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64962688) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64962688
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Name1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(c2cccc(I)c2)C1=O
InChIInChI=1S/C15H19IN2O2/c1-10(2)8-13-15(20)18(7-6-14(19)17-13)12-5-3-4-11(16)9-12/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,19)
InChIKeyVFPNXGZBVDDNEH-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64957836
1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64961189
3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione
CID 64962833
3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 107587031
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 107640177
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64956077
3-bromo-1-(3-iodophenyl)pyrrolidin-2-one
CID 63788398
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
1-(3-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64970831
2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931743
3-propan-2-yl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959975

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 64962688) is 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(c2cccc(I)c2)C1=O.
What is the InChIKey of 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is VFPNXGZBVDDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2/c1-10(2)8-13-15(20)18(7-6-14(19)17-13)12-5-3-4-11(16)9-12/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,19).
What are the key properties of 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 386.23 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).