1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione

C16H24N2O3 — CID 64967902

IUPAC1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)c2cc(C)oc2C)C1=O
InChIInChI=1S/C16H24N2O3/c1-5-6-14-16(20)18(8-7-15(19)17-14)11(3)13-9-10(2)21-12(13)4/h9,11,14H,5-8H2,1-4H3,(H,17,19)
InChIKeyFUYOPYMYVTZLJB-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.47
Rot. Bonds4

About 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione

1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64967902) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64967902
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)c2cc(C)oc2C)C1=O
InChIInChI=1S/C16H24N2O3/c1-5-6-14-16(20)18(8-7-15(19)17-14)11(3)13-9-10(2)21-12(13)4/h9,11,14H,5-8H2,1-4H3,(H,17,19)
InChIKeyFUYOPYMYVTZLJB-UHFFFAOYSA-N
XLogP2.47
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
1-[1-(5-methylfuran-2-yl)ethyl]-3-propylpiperazine-2,5-dione
CID 64965650
1-[1-(2-methylphenyl)ethyl]-3-propylpiperazine-2,5-dione
CID 64966088
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
3-ethyl-1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 64973273
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632
6-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-propylpiperazine-2,5-dione
CID 64965569
1-(2,3-dimethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64959174
1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 103587690

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (CID 64967902) is 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(C(C)c2cc(C)oc2C)C1=O.
What is the InChIKey of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is FUYOPYMYVTZLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-6-14-16(20)18(8-7-15(19)17-14)11(3)13-9-10(2)21-12(13)4/h9,11,14H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 292.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).