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

C15H20BrN3O — CID 6894512

IUPAC2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)N/N=C/c1ccccc1Br
InChIInChI=1S/C15H20BrN3O/c16-14-8-4-3-7-13(14)11-17-18-15(20)12-19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H,18,20)/b17-11+
InChIKeyWQGOZFJKFADUIL-GZTJUZNOSA-N
MW338.25 g/mol
LogP2.78
Rot. Bonds4

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

2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide (PubChem CID 6894512) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
PubChem CID6894512
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)N/N=C/c1ccccc1Br
InChIInChI=1S/C15H20BrN3O/c16-14-8-4-3-7-13(14)11-17-18-15(20)12-19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H,18,20)/b17-11+
InChIKeyWQGOZFJKFADUIL-GZTJUZNOSA-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-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
2-(azocan-1-yl)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 786240
N-[(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 1386479
N-[(E)-(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 6865451
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
2-(azocan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 5331773
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-[(Z)-(2-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 6079987
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506449
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 667965

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide (CID 6894512) is 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide is O=C(CN1CCCCCC1)N/N=C/c1ccccc1Br.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide?
The InChIKey is WQGOZFJKFADUIL-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H20BrN3O/c16-14-8-4-3-7-13(14)11-17-18-15(20)12-19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H,18,20)/b17-11+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide?
2-(azepan-1-yl)-N-[(E)-(2-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-[(E)-(2-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6894512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).