(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C23H33N3O3+2 — CID 9275269

IUPAC(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-18(23(27)24-16-20-9-10-21(28-2)22(15-20)29-3)26-13-11-25(12-14-26)17-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyLMJSKFLKOUGCGD-SFHVURJKSA-P
MW399.54 g/mol
LogP-0.31
Rot. Bonds8

About (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 9275269) has the molecular formula C23H33N3O3+2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID9275269
Molecular FormulaC23H33N3O3+2
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-18(23(27)24-16-20-9-10-21(28-2)22(15-20)29-3)26-13-11-25(12-14-26)17-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyLMJSKFLKOUGCGD-SFHVURJKSA-P
XLogP-0.31
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2R)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774461
(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774459
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445560
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8871618
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 9275287
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 9275269) is (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is LMJSKFLKOUGCGD-SFHVURJKSA-P. The full InChI is InChI=1S/C23H31N3O3/c1-18(23(27)24-16-20-9-10-21(28-2)22(15-20)29-3)26-13-11-25(12-14-26)17-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 399.54 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9275269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).