N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C19H21N4O+ — CID 8688681

IUPACN-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESN#Cc1cccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C19H20N4O/c20-14-16-5-4-6-17(13-16)21-19(24)15-22-9-11-23(12-10-22)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2,(H,21,24)/p+1
InChIKeyLRRNAYMNVUPBKR-UHFFFAOYSA-O
MW321.40 g/mol
LogP0.90
Rot. Bonds4

About N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8688681) has the molecular formula C19H21N4O+ and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID8688681
Molecular FormulaC19H21N4O+
Molecular Weight321.40 g/mol
Exact Mass321.17
IUPAC NameN-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESN#Cc1cccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C19H20N4O/c20-14-16-5-4-6-17(13-16)21-19(24)15-22-9-11-23(12-10-22)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2,(H,21,24)/p+1
InChIKeyLRRNAYMNVUPBKR-UHFFFAOYSA-O
XLogP0.90
TPSA60.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2685105
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 8528279
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
N-(3-cyanophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899697
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940580
N-(3-cyanophenyl)-5-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109193469

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 8688681) is N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is N#Cc1cccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is LRRNAYMNVUPBKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O/c20-14-16-5-4-6-17(13-16)21-19(24)15-22-9-11-23(12-10-22)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2,(H,21,24)/p+1.
What are the key properties of N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 321.40 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8688681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).