3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione

C17H26N2O2 — CID 24871125

IUPAC3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C2=C(CCCC2)NC(=O)C1CC1CCCCC1
InChIInChI=1S/C17H26N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h12,15H,2-11H2,1H3,(H,18,20)
InChIKeyVHZMALKNQNOEPY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.74
Rot. Bonds2

About 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione

3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione (PubChem CID 24871125) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione
PubChem CID24871125
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C2=C(CCCC2)NC(=O)C1CC1CCCCC1
InChIInChI=1S/C17H26N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h12,15H,2-11H2,1H3,(H,18,20)
InChIKeyVHZMALKNQNOEPY-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione (CID 24871125) is 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C2=C(CCCC2)NC(=O)C1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is VHZMALKNQNOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h12,15H,2-11H2,1H3,(H,18,20).
What are the key properties of 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione?
3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 290.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-4-methyl-1,3,6,7,8,9-hexahydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 24871125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).