N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide

C22H24N4O3 — CID 42930384

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H24N4O3/c23-13-17-2-4-18(5-3-17)14-25-8-1-9-26(11-10-25)15-22(27)24-19-6-7-20-21(12-19)29-16-28-20/h2-7,12H,1,8-11,14-16H2,(H,24,27)
InChIKeyTUKQTHNAIZZPQF-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.43
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 42930384) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID42930384
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H24N4O3/c23-13-17-2-4-18(5-3-17)14-25-8-1-9-26(11-10-25)15-22(27)24-19-6-7-20-21(12-19)29-16-28-20/h2-7,12H,1,8-11,14-16H2,(H,24,27)
InChIKeyTUKQTHNAIZZPQF-UHFFFAOYSA-N
XLogP2.43
TPSA77.83 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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 16598193
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 42643726
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2518924
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 42930384) is N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide is N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is TUKQTHNAIZZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-13-17-2-4-18(5-3-17)14-25-8-1-9-26(11-10-25)15-22(27)24-19-6-7-20-21(12-19)29-16-28-20/h2-7,12H,1,8-11,14-16H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 392.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 42930384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).