N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride

C27H27Cl4N3O — CID 90665231

IUPACN'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1cc(Cl)cc(-c2ccccc2)c1.Cl.Cl.Cl
InChIInChI=1S/C27H24ClN3O.3ClH/c1-18(2)32-26-17-23(31-27(29)25-10-6-7-13-30-25)11-12-24(26)21-14-20(15-22(28)16-21)19-8-4-3-5-9-19;;;/h3-18H,1-2H3,(H2,29,31);3*1H
InChIKeyLREFVRIJOXSBIZ-UHFFFAOYSA-N
MW551.35 g/mol
LogP8.16
Rot. Bonds6

About N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride

N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride (PubChem CID 90665231) has the molecular formula C27H27Cl4N3O and a molecular weight of 551.35 g/mol. Its IUPAC name is N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride.

Molecular Properties

Compound NameN'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride
PubChem CID90665231
Molecular FormulaC27H27Cl4N3O
Molecular Weight551.35 g/mol
Exact Mass549.09
IUPAC NameN'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1cc(Cl)cc(-c2ccccc2)c1.Cl.Cl.Cl
InChIInChI=1S/C27H24ClN3O.3ClH/c1-18(2)32-26-17-23(31-27(29)25-10-6-7-13-30-25)11-12-24(26)21-14-20(15-22(28)16-21)19-8-4-3-5-9-19;;;/h3-18H,1-2H3,(H2,29,31);3*1H
InChIKeyLREFVRIJOXSBIZ-UHFFFAOYSA-N
XLogP8.16
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.35
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride?
The IUPAC name of N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride (CID 90665231) is N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride.
What is the SMILES notation for N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride?
The canonical SMILES for N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1cc(Cl)cc(-c2ccccc2)c1.Cl.Cl.Cl.
What is the InChIKey of N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride?
The InChIKey is LREFVRIJOXSBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O.3ClH/c1-18(2)32-26-17-23(31-27(29)25-10-6-7-13-30-25)11-12-24(26)21-14-20(15-22(28)16-21)19-8-4-3-5-9-19;;;/h3-18H,1-2H3,(H2,29,31);3*1H.
What are the key properties of N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride?
N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride has a molecular weight of 551.35 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride is sourced from PubChem (CID 90665231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).