1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one

C12H17N3O — CID 104601169

IUPAC1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
SMILESCc1ccc(CN2CCCN(N)C2=O)cc1
InChIInChI=1S/C12H17N3O/c1-10-3-5-11(6-4-10)9-14-7-2-8-15(13)12(14)16/h3-6H,2,7-9,13H2,1H3
InChIKeyUGVLCDVFERPPCL-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.50
Rot. Bonds2

About 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one

1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one (PubChem CID 104601169) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
PubChem CID104601169
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
SMILESCc1ccc(CN2CCCN(N)C2=O)cc1
InChIInChI=1S/C12H17N3O/c1-10-3-5-11(6-4-10)9-14-7-2-8-15(13)12(14)16/h3-6H,2,7-9,13H2,1H3
InChIKeyUGVLCDVFERPPCL-UHFFFAOYSA-N
XLogP1.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-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

4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzamide
CID 113431459
4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 113431445
1-amino-3-(4-methylphenyl)-1,3-diazinan-2-one
CID 58787291
1-amino-3-[(2,3-dichlorophenyl)methyl]-1,3-diazinan-2-one
CID 107309589
1-amino-3-propyl-1,3-diazinan-2-one
CID 104601098
1-amino-3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3-diazinan-2-one
CID 113431479
1-amino-3-[(2-chloro-3-fluorophenyl)methyl]-1,3-diazinan-2-one
CID 113431480
1-amino-3-(1,2-thiazol-5-ylmethyl)-1,3-diazinan-2-one
CID 164655005
N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]ethanesulfonamide
CID 46041032
1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
CID 104601268
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
CID 53409912

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one (CID 104601169) is 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one is Cc1ccc(CN2CCCN(N)C2=O)cc1.
What is the InChIKey of 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is UGVLCDVFERPPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10-3-5-11(6-4-10)9-14-7-2-8-15(13)12(14)16/h3-6H,2,7-9,13H2,1H3.
What are the key properties of 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 219.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-methylphenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 104601169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).