2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide

C22H24F2N4O — CID 55498476

IUPAC2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1F)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H24F2N4O/c1-16(22(29)26-21-8-7-19(23)13-20(21)24)28-10-2-9-27(11-12-28)15-18-5-3-17(14-25)4-6-18/h3-8,13,16H,2,9-12,15H2,1H3,(H,26,29)
InChIKeyCULJUMFZHZKXJI-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.37
Rot. Bonds5

About 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 55498476) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide
PubChem CID55498476
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1F)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H24F2N4O/c1-16(22(29)26-21-8-7-19(23)13-20(21)24)28-10-2-9-27(11-12-28)15-18-5-3-17(14-25)4-6-18/h3-8,13,16H,2,9-12,15H2,1H3,(H,26,29)
InChIKeyCULJUMFZHZKXJI-UHFFFAOYSA-N
XLogP3.37
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470481
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 30634339
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470118
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9399060
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)propanamide
CID 9389720
4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 42934037
(2S)-N-(4-chloro-2-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30739460
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide (CID 55498476) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide is CC(C(=O)Nc1ccc(F)cc1F)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is CULJUMFZHZKXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-16(22(29)26-21-8-7-19(23)13-20(21)24)28-10-2-9-27(11-12-28)15-18-5-3-17(14-25)4-6-18/h3-8,13,16H,2,9-12,15H2,1H3,(H,26,29).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide?
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 3.37, 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-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 55498476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).