2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid

C22H26ClF3N6O5 — CID 18322214

IUPAC2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccncc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN6O3.C2HF3O2/c21-16-12-15(13-18(14-16)29-10-1-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)17-2-4-24-5-3-17;3-2(4,5)1(6)7/h2-5,12-14H,1,6-11H2,(H4,22,23,25);(H,6,7)
InChIKeySXCVOIQOSNTTQF-UHFFFAOYSA-N
MW546.93 g/mol
LogP2.30
Rot. Bonds8

About 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid

2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 18322214) has the molecular formula C22H26ClF3N6O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid
PubChem CID18322214
Molecular FormulaC22H26ClF3N6O5
Molecular Weight546.93 g/mol
Exact Mass546.16
IUPAC Name2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccncc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN6O3.C2HF3O2/c21-16-12-15(13-18(14-16)29-10-1-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)17-2-4-24-5-3-17;3-2(4,5)1(6)7/h2-5,12-14H,1,6-11H2,(H4,22,23,25);(H,6,7)
InChIKeySXCVOIQOSNTTQF-UHFFFAOYSA-N
XLogP2.30
TPSA156.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid (CID 18322214) is 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid is NC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccncc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is SXCVOIQOSNTTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3.C2HF3O2/c21-16-12-15(13-18(14-16)29-10-1-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)17-2-4-24-5-3-17;3-2(4,5)1(6)7/h2-5,12-14H,1,6-11H2,(H4,22,23,25);(H,6,7).
What are the key properties of 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 546.93 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(4-pyridin-4-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18322214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).