3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one

C9H16N2O — CID 20527019

IUPAC3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
SMILESCCC1CNC(=O)C(C)(C)C=N1
InChIInChI=1S/C9H16N2O/c1-4-7-5-10-8(12)9(2,3)6-11-7/h6-7H,4-5H2,1-3H3,(H,10,12)
InChIKeyMRFBAAORKBGCHY-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.99
Rot. Bonds1

About 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one

3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one (PubChem CID 20527019) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one.

Molecular Properties

Compound Name3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
PubChem CID20527019
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
SMILESCCC1CNC(=O)C(C)(C)C=N1
InChIInChI=1S/C9H16N2O/c1-4-7-5-10-8(12)9(2,3)6-11-7/h6-7H,4-5H2,1-3H3,(H,10,12)
InChIKeyMRFBAAORKBGCHY-UHFFFAOYSA-N
XLogP0.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N-(2',2'-dimethyl-propylidene)-valine monomethylamide
CID 13491011
(2S)-2-(2,2-dimethylpropylideneamino)-N-methylpropanamide
CID 18602647
(S)-2-[(2,2-Dimethylpropylidene)amino]-N-methylpropanamide
CID 23324287
2-tert-butyl-2,3-dihydro-1H-pyrazin-6-one
CID 59765879
(2S)-2-(2,2-dimethylpropylideneamino)-N-ethyl-3-methylbutanamide
CID 88672576
N-propan-2-yl-3-propan-2-yliminopropanamide
CID 91507589
N-pentan-2-yl-2,3-dihydropyrazine-5-carboxamide
CID 144323525
(2S)-N-ethyl-2-(2-methylpropylideneamino)propanamide
CID 166078712
N-[1-(4H-imidazol-2-yl)propyl]-2,2-dimethylpropanamide
CID 168788004
N-[(2S)-4-iminobutan-2-yl]-2,2-dimethylbutanamide
CID 174592112
3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
CID 20527013
3-[1-(Ethylamino)ethyl]-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one
CID 20527021

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The IUPAC name of 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one (CID 20527019) is 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one.
What is the SMILES notation for 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The canonical SMILES for 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one is CCC1CNC(=O)C(C)(C)C=N1.
What is the InChIKey of 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The InChIKey is MRFBAAORKBGCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-7-5-10-8(12)9(2,3)6-11-7/h6-7H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one has a molecular weight of 168.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,6-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one is sourced from PubChem (CID 20527019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).