methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate

C22H24N4O3 — CID 60511148

IUPACmethyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-29-22(28)17-7-9-19(10-8-17)24-21(27)16-25-11-4-12-26(14-13-25)20-6-3-2-5-18(20)15-23/h2-3,5-10H,4,11-14,16H2,1H3,(H,24,27)
InChIKeyZURNOOBGWAIFDT-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.50
Rot. Bonds5

About methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate (PubChem CID 60511148) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
PubChem CID60511148
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-29-22(28)17-7-9-19(10-8-17)24-21(27)16-25-11-4-12-26(14-13-25)20-6-3-2-5-18(20)15-23/h2-3,5-10H,4,11-14,16H2,1H3,(H,24,27)
InChIKeyZURNOOBGWAIFDT-UHFFFAOYSA-N
XLogP2.50
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 47055775
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60510846
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 94087208
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(1-cyclopropylethyl)acetamide
CID 51080693
methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029947
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60510944
N-(2-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 670932
N-(4-acetylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate (CID 60511148) is methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
The InChIKey is ZURNOOBGWAIFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-22(28)17-7-9-19(10-8-17)24-21(27)16-25-11-4-12-26(14-13-25)20-6-3-2-5-18(20)15-23/h2-3,5-10H,4,11-14,16H2,1H3,(H,24,27).
What are the key properties of methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 60511148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).