N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H27N5O2+2 — CID 9118126

IUPACN-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESN#Cc1ccc(C[NH+]2CC[NH+](CC(=O)NC(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N5O2/c23-14-18-6-8-20(9-7-18)16-26-10-12-27(13-11-26)17-21(28)25-22(29)24-15-19-4-2-1-3-5-19/h1-9H,10-13,15-17H2,(H2,24,25,28,29)/p+2
InChIKeyWCZKEOSNGXVVGA-UHFFFAOYSA-P
MW393.49 g/mol
LogP-1.13
Rot. Bonds6

About N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9118126) has the molecular formula C22H27N5O2+2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9118126
Molecular FormulaC22H27N5O2+2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESN#Cc1ccc(C[NH+]2CC[NH+](CC(=O)NC(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N5O2/c23-14-18-6-8-20(9-7-18)16-26-10-12-27(13-11-26)17-21(28)25-22(29)24-15-19-4-2-1-3-5-19/h1-9H,10-13,15-17H2,(H2,24,25,28,29)/p+2
InChIKeyWCZKEOSNGXVVGA-UHFFFAOYSA-P
XLogP-1.13
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
N-(benzylcarbamoyl)-2-morpholin-4-ium-4-ylacetamide
CID 2697515
N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 7410516
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9275156
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
N-[(4-cyanophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110473207
N-[(4-cyanophenyl)methyl]-2-phenylmethoxyacetamide
CID 134035388
N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9398853
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9118126) is N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is N#Cc1ccc(C[NH+]2CC[NH+](CC(=O)NC(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is WCZKEOSNGXVVGA-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25N5O2/c23-14-18-6-8-20(9-7-18)16-26-10-12-27(13-11-26)17-21(28)25-22(29)24-15-19-4-2-1-3-5-19/h1-9H,10-13,15-17H2,(H2,24,25,28,29)/p+2.
What are the key properties of N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 393.49 g/mol, XLogP of -1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9118126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).