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

C22H30ClN3O2+2 — CID 9389666

IUPAC(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-17(22(27)24-15-18-5-9-21(28-2)10-6-18)26-13-11-25(12-14-26)16-19-3-7-20(23)8-4-19/h3-10,17H,11-16H2,1-2H3,(H,24,27)/p+2/t17-/m1/s1
InChIKeyGFWYZPQWCXMPRX-QGZVFWFLSA-P
MW403.95 g/mol
LogP0.34
Rot. Bonds7

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

(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 9389666) has the molecular formula C22H30ClN3O2+2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID9389666
Molecular FormulaC22H30ClN3O2+2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-17(22(27)24-15-18-5-9-21(28-2)10-6-18)26-13-11-25(12-14-26)16-19-3-7-20(23)8-4-19/h3-10,17H,11-16H2,1-2H3,(H,24,27)/p+2/t17-/m1/s1
InChIKeyGFWYZPQWCXMPRX-QGZVFWFLSA-P
XLogP0.34
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774459
(2R)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774461
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130350
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3715471
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 9389666) is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@@H](C)[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is GFWYZPQWCXMPRX-QGZVFWFLSA-P. The full InChI is InChI=1S/C22H28ClN3O2/c1-17(22(27)24-15-18-5-9-21(28-2)10-6-18)26-13-11-25(12-14-26)16-19-3-7-20(23)8-4-19/h3-10,17H,11-16H2,1-2H3,(H,24,27)/p+2/t17-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 403.95 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9389666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).