N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C27H33N3O2+2 — CID 9130202

IUPACN-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O2/c1-32-25-13-11-23(12-14-25)20-29-15-17-30(18-16-29)21-27(31)28-26-10-6-5-9-24(26)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3,(H,28,31)/p+2
InChIKeyZOKUJJYIWDAHSS-UHFFFAOYSA-P
MW431.58 g/mol
LogP1.21
Rot. Bonds8

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

N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9130202) has the molecular formula C27H33N3O2+2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9130202
Molecular FormulaC27H33N3O2+2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O2/c1-32-25-13-11-23(12-14-25)20-29-15-17-30(18-16-29)21-27(31)28-26-10-6-5-9-24(26)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3,(H,28,31)/p+2
InChIKeyZOKUJJYIWDAHSS-UHFFFAOYSA-P
XLogP1.21
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259983
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9129968
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130146
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9130202) is N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ZOKUJJYIWDAHSS-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H31N3O2/c1-32-25-13-11-23(12-14-25)20-29-15-17-30(18-16-29)21-27(31)28-26-10-6-5-9-24(26)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3,(H,28,31)/p+2.
What are the key properties of N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9130202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).