2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine

C31H33ClN2O — CID 69057482

IUPAC2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCNC(C4CCCCC4)C4CC4)cc3)nc2)cc1
InChIInChI=1S/C31H33ClN2O/c32-28-14-11-24(12-15-28)27-13-17-29(34-22-27)16-6-23-7-18-30(19-8-23)35-21-20-33-31(26-9-10-26)25-4-2-1-3-5-25/h7-8,11-15,17-19,22,25-26,31,33H,1-5,9-10,20-21H2
InChIKeyXLZHQHIVYLSDSQ-UHFFFAOYSA-N
MW485.07 g/mol
LogP7.13
Rot. Bonds8

About 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine

2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine (PubChem CID 69057482) has the molecular formula C31H33ClN2O and a molecular weight of 485.07 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine
PubChem CID69057482
Molecular FormulaC31H33ClN2O
Molecular Weight485.07 g/mol
Exact Mass484.23
IUPAC Name2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCNC(C4CCCCC4)C4CC4)cc3)nc2)cc1
InChIInChI=1S/C31H33ClN2O/c32-28-14-11-24(12-15-28)27-13-17-29(34-22-27)16-6-23-7-18-30(19-8-23)35-21-20-33-31(26-9-10-26)25-4-2-1-3-5-25/h7-8,11-15,17-19,22,25-26,31,33H,1-5,9-10,20-21H2
InChIKeyXLZHQHIVYLSDSQ-UHFFFAOYSA-N
XLogP7.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine?
The IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine (CID 69057482) is 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine?
The canonical SMILES for 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine is Clc1ccc(-c2ccc(C#Cc3ccc(OCCNC(C4CCCCC4)C4CC4)cc3)nc2)cc1.
What is the InChIKey of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine?
The InChIKey is XLZHQHIVYLSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O/c32-28-14-11-24(12-15-28)27-13-17-29(34-22-27)16-6-23-7-18-30(19-8-23)35-21-20-33-31(26-9-10-26)25-4-2-1-3-5-25/h7-8,11-15,17-19,22,25-26,31,33H,1-5,9-10,20-21H2.
What are the key properties of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine?
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine has a molecular weight of 485.07 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine is sourced from PubChem (CID 69057482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).