1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione

C12H22N2O3 — CID 64956632

IUPAC1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)COC)C1=O
InChIInChI=1S/C12H22N2O3/c1-4-5-10-12(16)14(9(2)8-17-3)7-6-11(15)13-10/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyBTVVVMOVTBONIS-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.54
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione

1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64956632) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64956632
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)COC)C1=O
InChIInChI=1S/C12H22N2O3/c1-4-5-10-12(16)14(9(2)8-17-3)7-6-11(15)13-10/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyBTVVVMOVTBONIS-UHFFFAOYSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-1-(1-methoxypropan-2-yl)-1,4-diazepane-2,5-dione
CID 64956728
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632
3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione
CID 64972967
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64965449
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64964807
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64967902
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
1-(3,3-dimethylbutan-2-yl)-3-propylpiperazine-2,5-dione
CID 104830282
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018
1-(1-methoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956609
3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
CID 113473111

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione (CID 64956632) is 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(C(C)COC)C1=O.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is BTVVVMOVTBONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-5-10-12(16)14(9(2)8-17-3)7-6-11(15)13-10/h9-10H,4-8H2,1-3H3,(H,13,15).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione?
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 242.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64956632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).