methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate

C25H32FN5O2 — CID 57066053

IUPACmethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC)C(c4ccc(F)cc4)C3)CC2)cc1
InChIInChI=1S/C25H32FN5O2/c1-33-24(32)17-31-11-10-22(16-23(31)18-2-6-20(26)7-3-18)30-14-12-29(13-15-30)21-8-4-19(5-9-21)25(27)28/h2-9,22-23H,10-17H2,1H3,(H3,27,28)
InChIKeyAOSCSJGUTZFMFM-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate

methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate (PubChem CID 57066053) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate
PubChem CID57066053
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Namemethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC)C(c4ccc(F)cc4)C3)CC2)cc1
InChIInChI=1S/C25H32FN5O2/c1-33-24(32)17-31-11-10-22(16-23(31)18-2-6-20(26)7-3-18)30-14-12-29(13-15-30)21-8-4-19(5-9-21)25(27)28/h2-9,22-23H,10-17H2,1H3,(H3,27,28)
InChIKeyAOSCSJGUTZFMFM-UHFFFAOYSA-N
XLogP2.61
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

GR 144053
CID 173614
2-[1-Benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid
CID 10434622
2-[4-[4-(4-Carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid
CID 10449799
2-[4-[1-(4-Carbamimidoylphenyl)piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10246983
GR 144053 trihydrochloride
CID 16759148
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-1-piperidineacetic acid hydrochloride
CID 173613
2-[4-[4-(4-Carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid
CID 10383845
methyl 2-[N-[2-(4-aminophenyl)ethyl]-3-carbamimidoylanilino]acetate;2,2,2-trifluoroacetic acid
CID 21217995
Methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetate
CID 53680116
Methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 54063307
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 54117310
methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 57062106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate (CID 57066053) is methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC)C(c4ccc(F)cc4)C3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate?
The InChIKey is AOSCSJGUTZFMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-33-24(32)17-31-11-10-22(16-23(31)18-2-6-20(26)7-3-18)30-14-12-29(13-15-30)21-8-4-19(5-9-21)25(27)28/h2-9,22-23H,10-17H2,1H3,(H3,27,28).
What are the key properties of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate?
methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate has a molecular weight of 453.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate is sourced from PubChem (CID 57066053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).