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

C18H24ClF3N4O5 — CID 18322204

IUPAC2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23ClN4O3.C2HF3O2/c17-13-9-12(15(22)21-5-2-1-3-6-21)10-14(11-13)23-7-4-8-24-20-16(18)19;3-2(4,5)1(6)7/h9-11H,1-8H2,(H4,18,19,20);(H,6,7)
InChIKeyQDFCQMLIGLOWFJ-UHFFFAOYSA-N
MW468.86 g/mol
LogP2.57
Rot. Bonds7

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

2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 18322204) has the molecular formula C18H24ClF3N4O5 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid
PubChem CID18322204
Molecular FormulaC18H24ClF3N4O5
Molecular Weight468.86 g/mol
Exact Mass468.14
IUPAC Name2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23ClN4O3.C2HF3O2/c17-13-9-12(15(22)21-5-2-1-3-6-21)10-14(11-13)23-7-4-8-24-20-16(18)19;3-2(4,5)1(6)7/h9-11H,1-8H2,(H4,18,19,20);(H,6,7)
InChIKeyQDFCQMLIGLOWFJ-UHFFFAOYSA-N
XLogP2.57
TPSA140.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid (CID 18322204) is 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid is NC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is QDFCQMLIGLOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3.C2HF3O2/c17-13-9-12(15(22)21-5-2-1-3-6-21)10-14(11-13)23-7-4-8-24-20-16(18)19;3-2(4,5)1(6)7/h9-11H,1-8H2,(H4,18,19,20);(H,6,7).
What are the key properties of 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid?
2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 468.86 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(piperidine-1-carbonyl)phenoxy]propoxy]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18322204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).