3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione

C16H23N3O2 — CID 64968881

IUPAC3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cccc(CN2CCC(=O)NC(CC(C)C)C2=O)n1
InChIInChI=1S/C16H23N3O2/c1-11(2)9-14-16(21)19(8-7-15(20)18-14)10-13-6-4-5-12(3)17-13/h4-6,11,14H,7-10H2,1-3H3,(H,18,20)
InChIKeyIJUIXPWXRBSFEW-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.65
Rot. Bonds4

About 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione

3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64968881) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64968881
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cccc(CN2CCC(=O)NC(CC(C)C)C2=O)n1
InChIInChI=1S/C16H23N3O2/c1-11(2)9-14-16(21)19(8-7-15(20)18-14)10-13-6-4-5-12(3)17-13/h4-6,11,14H,7-10H2,1-3H3,(H,18,20)
InChIKeyIJUIXPWXRBSFEW-UHFFFAOYSA-N
XLogP1.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 106898021
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64967873
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883946
6-methyl-3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]piperazine-2,5-dione
CID 64968810
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64967743
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022
3-(2-methylpropyl)-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,4-diazepane-2,5-dione
CID 79361963
(5S)-5-(2-methylpropyl)-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidine-2,4-dione
CID 100667547
1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 107640177
1-[(6-methyl-2-pyridinyl)methyl]imidazolidin-2-one
CID 115370613
3-cyclopropyl-1-[(6-methoxy-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 64884429

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione (CID 64968881) is 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione is Cc1cccc(CN2CCC(=O)NC(CC(C)C)C2=O)n1.
What is the InChIKey of 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is IJUIXPWXRBSFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)9-14-16(21)19(8-7-15(20)18-14)10-13-6-4-5-12(3)17-13/h4-6,11,14H,7-10H2,1-3H3,(H,18,20).
What are the key properties of 3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 289.38 g/mol, XLogP of 1.65, 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-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64968881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).