2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C22H25FN4O — CID 16598193

IUPAC2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1F
InChIInChI=1S/C22H25FN4O/c1-17-3-8-20(13-21(17)23)25-22(28)16-27-10-2-9-26(11-12-27)15-19-6-4-18(14-24)5-7-19/h3-8,13H,2,9-12,15-16H2,1H3,(H,25,28)
InChIKeyNDTXCYFKWUVIRP-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 16598193) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID16598193
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1F
InChIInChI=1S/C22H25FN4O/c1-17-3-8-20(13-21(17)23)25-22(28)16-27-10-2-9-26(11-12-27)15-19-6-4-18(14-24)5-7-19/h3-8,13H,2,9-12,15-16H2,1H3,(H,25,28)
InChIKeyNDTXCYFKWUVIRP-UHFFFAOYSA-N
XLogP3.15
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 8721137
1-[2-(4-cyanoanilino)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 112841618
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 112808550
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9126806
N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide
CID 46802308
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9435782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 16598193) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1F.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is NDTXCYFKWUVIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-17-3-8-20(13-21(17)23)25-22(28)16-27-10-2-9-26(11-12-27)15-19-6-4-18(14-24)5-7-19/h3-8,13H,2,9-12,15-16H2,1H3,(H,25,28).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 16598193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).