N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide

C23H29N4O4+ — CID 7306321

IUPACN-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1
InChIInChI=1S/C23H28N4O4/c1-16-14-26(9-10-27(16)18-5-7-19(29-2)8-6-18)15-23(28)25-20-12-22(31-4)21(30-3)11-17(20)13-24/h5-8,11-12,16H,9-10,14-15H2,1-4H3,(H,25,28)/p+1/t16-/m1/s1
InChIKeyBURCFVZBMZMREF-MRXNPFEDSA-O
MW425.51 g/mol
LogP1.32
Rot. Bonds7

About N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide

N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide (PubChem CID 7306321) has the molecular formula C23H29N4O4+ and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide
PubChem CID7306321
Molecular FormulaC23H29N4O4+
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC NameN-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1
InChIInChI=1S/C23H28N4O4/c1-16-14-26(9-10-27(16)18-5-7-19(29-2)8-6-18)15-23(28)25-20-12-22(31-4)21(30-3)11-17(20)13-24/h5-8,11-12,16H,9-10,14-15H2,1-4H3,(H,25,28)/p+1/t16-/m1/s1
InChIKeyBURCFVZBMZMREF-MRXNPFEDSA-O
XLogP1.32
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide
CID 7306323
N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6987599
N-(2,5-diethoxyphenyl)-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 7098220
N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592614
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
N-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 7399457

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide (CID 7306321) is N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide is COc1ccc(N2CC[NH+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1.
What is the InChIKey of N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is BURCFVZBMZMREF-MRXNPFEDSA-O. The full InChI is InChI=1S/C23H28N4O4/c1-16-14-26(9-10-27(16)18-5-7-19(29-2)8-6-18)15-23(28)25-20-12-22(31-4)21(30-3)11-17(20)13-24/h5-8,11-12,16H,9-10,14-15H2,1-4H3,(H,25,28)/p+1/t16-/m1/s1.
What are the key properties of N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide?
N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4,5-dimethoxyphenyl)-2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7306321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).