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

C14H24N2O3 — CID 64882199

IUPAC3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(CC2CCOC2)C1=O
InChIInChI=1S/C14H24N2O3/c1-10(2)7-12-14(18)16(5-3-13(17)15-12)8-11-4-6-19-9-11/h10-12H,3-9H2,1-2H3,(H,15,17)
InChIKeyUJONFADJRPFTEE-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.79
Rot. Bonds4

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

3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64882199) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64882199
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(CC2CCOC2)C1=O
InChIInChI=1S/C14H24N2O3/c1-10(2)7-12-14(18)16(5-3-13(17)15-12)8-11-4-6-19-9-11/h10-12H,3-9H2,1-2H3,(H,15,17)
InChIKeyUJONFADJRPFTEE-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropyl)-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,4-diazepane-2,5-dione
CID 79361963
3-cyclohexyl-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882664
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64967743
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64967873
3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione
CID 64968269
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883946
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
1-[(1-methylpiperidin-3-yl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 64967471
2-(2-methylpropyl)-3-(oxolan-3-ylmethyl)imidazolidin-4-one
CID 83255125
1-[(3-methylcyclopentyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 107415635

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione (CID 64882199) is 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(CC2CCOC2)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is UJONFADJRPFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-10(2)7-12-14(18)16(5-3-13(17)15-12)8-11-4-6-19-9-11/h10-12H,3-9H2,1-2H3,(H,15,17).
What are the key properties of 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 268.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).