4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one

C15H22ClN3O — CID 65361217

IUPAC4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one
SMILESCCC(N)C(c1ccc(Cl)cc1)N1CCCNC(=O)C1
InChIInChI=1S/C15H22ClN3O/c1-2-13(17)15(11-4-6-12(16)7-5-11)19-9-3-8-18-14(20)10-19/h4-7,13,15H,2-3,8-10,17H2,1H3,(H,18,20)
InChIKeyVVRKPRYNYDCBMB-UHFFFAOYSA-N
MW295.81 g/mol
LogP1.94
Rot. Bonds4

About 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one

4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one (PubChem CID 65361217) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one
PubChem CID65361217
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one
SMILESCCC(N)C(c1ccc(Cl)cc1)N1CCCNC(=O)C1
InChIInChI=1S/C15H22ClN3O/c1-2-13(17)15(11-4-6-12(16)7-5-11)19-9-3-8-18-14(20)10-19/h4-7,13,15H,2-3,8-10,17H2,1H3,(H,18,20)
InChIKeyVVRKPRYNYDCBMB-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one (CID 65361217) is 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one is CCC(N)C(c1ccc(Cl)cc1)N1CCCNC(=O)C1.
What is the InChIKey of 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one?
The InChIKey is VVRKPRYNYDCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-2-13(17)15(11-4-6-12(16)7-5-11)19-9-3-8-18-14(20)10-19/h4-7,13,15H,2-3,8-10,17H2,1H3,(H,18,20).
What are the key properties of 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one?
4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one has a molecular weight of 295.81 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).