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

C21H24N4O — CID 78896555

IUPAC2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H24N4O/c1-17-6-4-8-19(14-17)23-21(26)16-24-10-5-11-25(13-12-24)20-9-3-2-7-18(20)15-22/h2-4,6-9,14H,5,10-13,16H2,1H3,(H,23,26)
InChIKeyYZIRPYPGZBESPR-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.02
Rot. Bonds4

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

2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 78896555) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID78896555
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H24N4O/c1-17-6-4-8-19(14-17)23-21(26)16-24-10-5-11-25(13-12-24)20-9-3-2-7-18(20)15-22/h2-4,6-9,14H,5,10-13,16H2,1H3,(H,23,26)
InChIKeyYZIRPYPGZBESPR-UHFFFAOYSA-N
XLogP3.02
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 60511148
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-(2,6-dichlorophenyl)acetamide
CID 60511172
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(1-cyclopropylethyl)acetamide
CID 51080693
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 60500646
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 94087208
2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 55850964
methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60510846
2-[4-(1-cyanoethyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 63338844
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylacetamide
CID 47055801
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide (CID 78896555) is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is YZIRPYPGZBESPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17-6-4-8-19(14-17)23-21(26)16-24-10-5-11-25(13-12-24)20-9-3-2-7-18(20)15-22/h2-4,6-9,14H,5,10-13,16H2,1H3,(H,23,26).
What are the key properties of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 348.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 78896555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).