2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide

C15H20BrN3O — CID 791925

IUPAC2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)NN=Cc1cccc(Br)c1
InChIInChI=1S/C15H20BrN3O/c16-14-7-5-6-13(10-14)11-17-18-15(20)12-19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2,(H,18,20)
InChIKeyXNVZNBHQDBLKHC-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.78
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide

2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide (PubChem CID 791925) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
PubChem CID791925
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)NN=Cc1cccc(Br)c1
InChIInChI=1S/C15H20BrN3O/c16-14-7-5-6-13(10-14)11-17-18-15(20)12-19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2,(H,18,20)
InChIKeyXNVZNBHQDBLKHC-UHFFFAOYSA-N
XLogP2.78
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6894538
2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 23723072
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6894512
2-(azepan-1-yl)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 786204
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
CID 21211606
N-[(E)-(3-bromophenyl)methylideneamino]-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 124553692

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide (CID 791925) is 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide is O=C(CN1CCCCCC1)NN=Cc1cccc(Br)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide?
The InChIKey is XNVZNBHQDBLKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c16-14-7-5-6-13(10-14)11-17-18-15(20)12-19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2,(H,18,20).
What are the key properties of 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide?
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide has a molecular weight of 338.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 791925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).