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

C22H26N4O — CID 55498344

IUPAC2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26N4O/c1-18(22(27)24-21-6-3-2-4-7-21)26-13-5-12-25(14-15-26)17-20-10-8-19(16-23)9-11-20/h2-4,6-11,18H,5,12-15,17H2,1H3,(H,24,27)
InChIKeyUYVUTOWIWXFYED-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.09
Rot. Bonds5

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

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide (PubChem CID 55498344) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
PubChem CID55498344
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26N4O/c1-18(22(27)24-21-6-3-2-4-7-21)26-13-5-12-25(14-15-26)17-20-10-8-19(16-23)9-11-20/h2-4,6-11,18H,5,12-15,17H2,1H3,(H,24,27)
InChIKeyUYVUTOWIWXFYED-UHFFFAOYSA-N
XLogP3.09
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N,2-diphenylacetamide
CID 46667188
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 55498476
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)propanamide
CID 9389720
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 43183653
(2R)-2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 2655382
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
(2R)-N-(4-cyanophenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720773
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 9398852
N-[(2-chlorophenyl)methyl]-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]propanamide
CID 55432712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide (CID 55498344) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide is CC(C(=O)Nc1ccccc1)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide?
The InChIKey is UYVUTOWIWXFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-18(22(27)24-21-6-3-2-4-7-21)26-13-5-12-25(14-15-26)17-20-10-8-19(16-23)9-11-20/h2-4,6-11,18H,5,12-15,17H2,1H3,(H,24,27).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide?
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide has a molecular weight of 362.48 g/mol, XLogP of 3.09, 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-phenylpropanamide is sourced from PubChem (CID 55498344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).