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

C20H25ClN6O3 — CID 18322175

IUPAC2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine
SMILESNC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C20H25ClN6O3/c21-16-12-15(13-17(14-16)29-10-3-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)18-4-1-2-5-24-18/h1-2,4-5,12-14H,3,6-11H2,(H4,22,23,25)
InChIKeyBFRKZGQVBKCINV-UHFFFAOYSA-N
MW432.91 g/mol
LogP1.67
Rot. Bonds8

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

2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine (PubChem CID 18322175) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine
PubChem CID18322175
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Name2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine
SMILESNC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C20H25ClN6O3/c21-16-12-15(13-17(14-16)29-10-3-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)18-4-1-2-5-24-18/h1-2,4-5,12-14H,3,6-11H2,(H4,22,23,25)
InChIKeyBFRKZGQVBKCINV-UHFFFAOYSA-N
XLogP1.67
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine?
The IUPAC name of 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine (CID 18322175) is 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine.
What is the SMILES notation for 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine?
The canonical SMILES for 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine is NC(N)=NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine?
The InChIKey is BFRKZGQVBKCINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c21-16-12-15(13-17(14-16)29-10-3-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)18-4-1-2-5-24-18/h1-2,4-5,12-14H,3,6-11H2,(H4,22,23,25).
What are the key properties of 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine?
2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine has a molecular weight of 432.91 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]propoxy]guanidine is sourced from PubChem (CID 18322175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).