(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide

C22H28FN3O2+2 — CID 9126958

IUPAC(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H26FN3O2/c1-16(22(27)24-20-5-3-19(23)4-6-20)26-11-9-25(10-12-26)15-17-2-7-21-18(14-17)8-13-28-21/h2-7,14,16H,8-13,15H2,1H3,(H,24,27)/p+2/t16-/m0/s1
InChIKeyCJBMTJXIANQORU-INIZCTEOSA-P
MW385.48 g/mol
LogP0.07
Rot. Bonds5

About (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide

(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 9126958) has the molecular formula C22H28FN3O2+2 and a molecular weight of 385.48 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID9126958
Molecular FormulaC22H28FN3O2+2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H26FN3O2/c1-16(22(27)24-20-5-3-19(23)4-6-20)26-11-9-25(10-12-26)15-17-2-7-21-18(14-17)8-13-28-21/h2-7,14,16H,8-13,15H2,1H3,(H,24,27)/p+2/t16-/m0/s1
InChIKeyCJBMTJXIANQORU-INIZCTEOSA-P
XLogP0.07
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 9126968
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 9127245
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide (CID 9126958) is (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1)[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is CJBMTJXIANQORU-INIZCTEOSA-P. The full InChI is InChI=1S/C22H26FN3O2/c1-16(22(27)24-20-5-3-19(23)4-6-20)26-11-9-25(10-12-26)15-17-2-7-21-18(14-17)8-13-28-21/h2-7,14,16H,8-13,15H2,1H3,(H,24,27)/p+2/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 385.48 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 9126958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).