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

C18H31N3O2+2 — CID 9130146

IUPACN-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3O2/c1-3-4-9-19-18(22)15-21-12-10-20(11-13-21)14-16-5-7-17(23-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,19,22)/p+2
InChIKeyGDQKHIKCPJMMKG-UHFFFAOYSA-P
MW321.47 g/mol
LogP-1.11
Rot. Bonds8

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

N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9130146) has the molecular formula C18H31N3O2+2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9130146
Molecular FormulaC18H31N3O2+2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3O2/c1-3-4-9-19-18(22)15-21-12-10-20(11-13-21)14-16-5-7-17(23-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,19,22)/p+2
InChIKeyGDQKHIKCPJMMKG-UHFFFAOYSA-P
XLogP-1.11
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9046899
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
N-butyl-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109012203
N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130202
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8544027
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9129968
N-(3-ethoxypropyl)-2-[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-ium-1-yl]acetamide
CID 7436223

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9130146) is N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CCCCNC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1.
What is the InChIKey of N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is GDQKHIKCPJMMKG-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29N3O2/c1-3-4-9-19-18(22)15-21-12-10-20(11-13-21)14-16-5-7-17(23-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,19,22)/p+2.
What are the key properties of N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 321.47 g/mol, XLogP of -1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9130146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).