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

C27H33N3O2+2 — CID 9259983

IUPACN-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CCOc2ccccc2)CC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C27H31N3O2/c31-27(28-26-14-8-7-11-24(26)21-23-9-3-1-4-10-23)22-30-17-15-29(16-18-30)19-20-32-25-12-5-2-6-13-25/h1-14H,15-22H2,(H,28,31)/p+2
InChIKeyZAUOSMISULIAOR-UHFFFAOYSA-P
MW431.58 g/mol
LogP1.08
Rot. Bonds9

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

N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9259983) has the molecular formula C27H33N3O2+2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID9259983
Molecular FormulaC27H33N3O2+2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CCOc2ccccc2)CC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C27H31N3O2/c31-27(28-26-14-8-7-11-24(26)21-23-9-3-1-4-10-23)22-30-17-15-29(16-18-30)19-20-32-25-12-5-2-6-13-25/h1-14H,15-22H2,(H,28,31)/p+2
InChIKeyZAUOSMISULIAOR-UHFFFAOYSA-P
XLogP1.08
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 9259831
N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130202
N-naphthalen-2-yl-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259816
N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549729
N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795311
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259409
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549823
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744648
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259647
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide (CID 9259983) is N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](CCOc2ccccc2)CC1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ZAUOSMISULIAOR-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H31N3O2/c31-27(28-26-14-8-7-11-24(26)21-23-9-3-1-4-10-23)22-30-17-15-29(16-18-30)19-20-32-25-12-5-2-6-13-25/h1-14H,15-22H2,(H,28,31)/p+2.
What are the key properties of N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 1.08, 9 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-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9259983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).