N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide

C21H23BrN4O — CID 16598170

IUPACN-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN4O/c22-19-6-8-20(9-7-19)24-21(27)16-26-11-1-10-25(12-13-26)15-18-4-2-17(14-23)3-5-18/h2-9H,1,10-13,15-16H2,(H,24,27)
InChIKeyVZIUOIWHPQEHND-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.47
Rot. Bonds5

About N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide

N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 16598170) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID16598170
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC NameN-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN4O/c22-19-6-8-20(9-7-19)24-21(27)16-26-11-1-10-25(12-13-26)15-18-4-2-17(14-23)3-5-18/h2-9H,1,10-13,15-16H2,(H,24,27)
InChIKeyVZIUOIWHPQEHND-UHFFFAOYSA-N
XLogP3.47
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 16598193
N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide
CID 46802308
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 29477275
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
N-(4-bromophenyl)-2-[(4-cyanophenyl)methylamino]acetamide
CID 60918337
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 29477129

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 16598170) is N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide is N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is VZIUOIWHPQEHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c22-19-6-8-20(9-7-19)24-21(27)16-26-11-1-10-25(12-13-26)15-18-4-2-17(14-23)3-5-18/h2-9H,1,10-13,15-16H2,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 427.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 16598170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).