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'}

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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).