N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H35N3O4+2 — CID 9127637

IUPACN-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C20H33N3O4/c1-6-15(2)21-18(24)14-23-11-9-22(10-12-23)13-16-7-8-17(25-3)20(27-5)19(16)26-4/h7-8,15H,6,9-14H2,1-5H3,(H,21,24)/p+2/t15-/m0/s1
InChIKeyOSMQNNMQVUFFHU-HNNXBMFYSA-P
MW381.52 g/mol
LogP-1.09
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9127637) has the molecular formula C20H35N3O4+2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9127637
Molecular FormulaC20H35N3O4+2
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C20H33N3O4/c1-6-15(2)21-18(24)14-23-11-9-22(10-12-23)13-16-7-8-17(25-3)20(27-5)19(16)26-4/h7-8,15H,6,9-14H2,1-5H3,(H,21,24)/p+2/t15-/m0/s1
InChIKeyOSMQNNMQVUFFHU-HNNXBMFYSA-P
XLogP-1.09
TPSA65.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9127902
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-pentan-2-yl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18089547
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9127637) is N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@H](C)NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is OSMQNNMQVUFFHU-HNNXBMFYSA-P. The full InChI is InChI=1S/C20H33N3O4/c1-6-15(2)21-18(24)14-23-11-9-22(10-12-23)13-16-7-8-17(25-3)20(27-5)19(16)26-4/h7-8,15H,6,9-14H2,1-5H3,(H,21,24)/p+2/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 381.52 g/mol, XLogP of -1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9127637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).