3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione

C16H30N2O2 — CID 83169004

IUPAC3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CC(C)N(CCCC(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-6-16(7-2)15(20)18(10-8-9-12(3)4)13(5)11-14(19)17-16/h12-13H,6-11H2,1-5H3,(H,17,19)
InChIKeyJTIVVDHQIQUDRI-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.72
Rot. Bonds6

About 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione

3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione (PubChem CID 83169004) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione
PubChem CID83169004
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CC(C)N(CCCC(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-6-16(7-2)15(20)18(10-8-9-12(3)4)13(5)11-14(19)17-16/h12-13H,6-11H2,1-5H3,(H,17,19)
InChIKeyJTIVVDHQIQUDRI-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione (CID 83169004) is 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CC(C)N(CCCC(C)C)C1=O.
What is the InChIKey of 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione?
The InChIKey is JTIVVDHQIQUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-6-16(7-2)15(20)18(10-8-9-12(3)4)13(5)11-14(19)17-16/h12-13H,6-11H2,1-5H3,(H,17,19).
What are the key properties of 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione?
3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione has a molecular weight of 282.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 83169004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).