1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one

C14H20N2O — CID 138735346

IUPAC1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one
SMILESCC1CCNC(=O)c2ccccc2N(C)CC1
InChIInChI=1S/C14H20N2O/c1-11-7-9-15-14(17)12-5-3-4-6-13(12)16(2)10-8-11/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKeySNLMXTMWGNGZBT-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.28
Rot. Bonds

About 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one

1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one (PubChem CID 138735346) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one.

Molecular Properties

Compound Name1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one
PubChem CID138735346
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one
SMILESCC1CCNC(=O)c2ccccc2N(C)CC1
InChIInChI=1S/C14H20N2O/c1-11-7-9-15-14(17)12-5-3-4-6-13(12)16(2)10-8-11/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKeySNLMXTMWGNGZBT-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one?
The IUPAC name of 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one (CID 138735346) is 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one.
What is the SMILES notation for 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one?
The canonical SMILES for 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one is CC1CCNC(=O)c2ccccc2N(C)CC1.
What is the InChIKey of 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one?
The InChIKey is SNLMXTMWGNGZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-7-9-15-14(17)12-5-3-4-6-13(12)16(2)10-8-11/h3-6,11H,7-10H2,1-2H3,(H,15,17).
What are the key properties of 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one?
1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one has a molecular weight of 232.33 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one is sourced from PubChem (CID 138735346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).