(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide

C23H32FN3O3+2 — CID 8719741

IUPAC(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H30FN3O3/c1-16-13-21(29-3)22(30-4)14-18(16)15-26-9-11-27(12-10-26)17(2)23(28)25-20-7-5-19(24)6-8-20/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,25,28)/p+2/t17-/m0/s1
InChIKeyZEMGRIXWANUDQE-KRWDZBQOSA-P
MW417.53 g/mol
LogP0.46
Rot. Bonds7

About (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 8719741) has the molecular formula C23H32FN3O3+2 and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID8719741
Molecular FormulaC23H32FN3O3+2
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H30FN3O3/c1-16-13-21(29-3)22(30-4)14-18(16)15-26-9-11-27(12-10-26)17(2)23(28)25-20-7-5-19(24)6-8-20/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,25,28)/p+2/t17-/m0/s1
InChIKeyZEMGRIXWANUDQE-KRWDZBQOSA-P
XLogP0.46
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
CID 8513816
(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8719814
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11932451
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide (CID 8719741) is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide is COc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is ZEMGRIXWANUDQE-KRWDZBQOSA-P. The full InChI is InChI=1S/C23H30FN3O3/c1-16-13-21(29-3)22(30-4)14-18(16)15-26-9-11-27(12-10-26)17(2)23(28)25-20-7-5-19(24)6-8-20/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,25,28)/p+2/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 8719741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).