2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine

C25H28FN5 — CID 45254826

IUPAC2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine
SMILESNC(N)=N[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5/c26-21-11-13-22(14-12-21)30-15-17-31(18-16-30)24(20-9-5-2-6-10-20)23(29-25(27)28)19-7-3-1-4-8-19/h1-14,23-24H,15-18H2,(H4,27,28,29)/t23-,24+/m0/s1
InChIKeyATUDJLBEQBDUIT-BJKOFHAPSA-N
MW417.53 g/mol
LogP3.70
Rot. Bonds6

About 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine

2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine (PubChem CID 45254826) has the molecular formula C25H28FN5 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine.

Molecular Properties

Compound Name2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine
PubChem CID45254826
Molecular FormulaC25H28FN5
Molecular Weight417.53 g/mol
Exact Mass417.23
IUPAC Name2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine
SMILESNC(N)=N[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5/c26-21-11-13-22(14-12-21)30-15-17-31(18-16-30)24(20-9-5-2-6-10-20)23(29-25(27)28)19-7-3-1-4-8-19/h1-14,23-24H,15-18H2,(H4,27,28,29)/t23-,24+/m0/s1
InChIKeyATUDJLBEQBDUIT-BJKOFHAPSA-N
XLogP3.70
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine?
The IUPAC name of 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine (CID 45254826) is 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine.
What is the SMILES notation for 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine?
The canonical SMILES for 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine is NC(N)=N[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine?
The InChIKey is ATUDJLBEQBDUIT-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H28FN5/c26-21-11-13-22(14-12-21)30-15-17-31(18-16-30)24(20-9-5-2-6-10-20)23(29-25(27)28)19-7-3-1-4-8-19/h1-14,23-24H,15-18H2,(H4,27,28,29)/t23-,24+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine?
2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine has a molecular weight of 417.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine is sourced from PubChem (CID 45254826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).