4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one

C12H17N3O — CID 83706631

IUPAC4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H17N3O/c1-14-7-6-12(16)15(9-8-14)11-4-2-10(13)3-5-11/h2-5H,6-9,13H2,1H3
InChIKeyPZVSIBHDSXJIRA-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.94
Rot. Bonds1

About 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one

4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one (PubChem CID 83706631) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one
PubChem CID83706631
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one
SMILESCN1CCC(=O)N(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H17N3O/c1-14-7-6-12(16)15(9-8-14)11-4-2-10(13)3-5-11/h2-5H,6-9,13H2,1H3
InChIKeyPZVSIBHDSXJIRA-UHFFFAOYSA-N
XLogP0.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one (CID 83706631) is 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one is CN1CCC(=O)N(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one?
The InChIKey is PZVSIBHDSXJIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-14-7-6-12(16)15(9-8-14)11-4-2-10(13)3-5-11/h2-5H,6-9,13H2,1H3.
What are the key properties of 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one?
4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one has a molecular weight of 219.29 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 83706631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).