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

C18H31N3O2+2 — CID 9130139

IUPACN-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3O2/c1-4-15(2)19-18(22)14-21-11-9-20(10-12-21)13-16-5-7-17(23-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)/p+2/t15-/m1/s1
InChIKeyAYWLPBXYLZLILV-OAHLLOKOSA-P
MW321.47 g/mol
LogP-1.11
Rot. Bonds7

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

N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9130139) has the molecular formula C18H31N3O2+2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9130139
Molecular FormulaC18H31N3O2+2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3O2/c1-4-15(2)19-18(22)14-21-11-9-20(10-12-21)13-16-5-7-17(23-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)/p+2/t15-/m1/s1
InChIKeyAYWLPBXYLZLILV-OAHLLOKOSA-P
XLogP-1.11
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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

Analyze N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide with MolForge

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389866
N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130146
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127637
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8710472
N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130202

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9130139) is N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is AYWLPBXYLZLILV-OAHLLOKOSA-P. The full InChI is InChI=1S/C18H29N3O2/c1-4-15(2)19-18(22)14-21-11-9-20(10-12-21)13-16-5-7-17(23-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)/p+2/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(2R)-butan-2-yl]-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, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).