5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one

C9H17N3O — CID 14225749

IUPAC5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one
SMILESCCN(CC)C1=NCCNC(=O)C1
InChIInChI=1S/C9H17N3O/c1-3-12(4-2)8-7-9(13)11-6-5-10-8/h3-7H2,1-2H3,(H,11,13)
InChIKeyFXXJBYJECQNFQI-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.25
Rot. Bonds2

About 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one

5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one (PubChem CID 14225749) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one.

Molecular Properties

Compound Name5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one
PubChem CID14225749
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one
SMILESCCN(CC)C1=NCCNC(=O)C1
InChIInChI=1S/C9H17N3O/c1-3-12(4-2)8-7-9(13)11-6-5-10-8/h3-7H2,1-2H3,(H,11,13)
InChIKeyFXXJBYJECQNFQI-UHFFFAOYSA-N
XLogP0.25
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
The IUPAC name of 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one (CID 14225749) is 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one.
What is the SMILES notation for 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
The canonical SMILES for 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one is CCN(CC)C1=NCCNC(=O)C1.
What is the InChIKey of 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
The InChIKey is FXXJBYJECQNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-12(4-2)8-7-9(13)11-6-5-10-8/h3-7H2,1-2H3,(H,11,13).
What are the key properties of 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one has a molecular weight of 183.25 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-1,2,3,6-tetrahydro-1,4-diazepin-7-one is sourced from PubChem (CID 14225749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).