(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C22H30FN3O2+2 — CID 8774459

IUPAC(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H28FN3O2/c1-17(22(27)24-15-18-6-4-3-5-7-18)26-12-10-25(11-13-26)16-19-8-9-21(28-2)20(23)14-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)/p+2/t17-/m0/s1
InChIKeyKCPYAXTXRLFFNG-KRWDZBQOSA-P
MW387.50 g/mol
LogP-0.18
Rot. Bonds7

About (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8774459) has the molecular formula C22H30FN3O2+2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8774459
Molecular FormulaC22H30FN3O2+2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H28FN3O2/c1-17(22(27)24-15-18-6-4-3-5-7-18)26-12-10-25(11-13-26)16-19-8-9-21(28-2)20(23)14-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)/p+2/t17-/m0/s1
InChIKeyKCPYAXTXRLFFNG-KRWDZBQOSA-P
XLogP-0.18
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667212
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 8774459) is (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1F.
What is the InChIKey of (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is KCPYAXTXRLFFNG-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H28FN3O2/c1-17(22(27)24-15-18-6-4-3-5-7-18)26-12-10-25(11-13-26)16-19-8-9-21(28-2)20(23)14-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)/p+2/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 387.50 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8774459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).