1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine

C29H26ClN3 — CID 69075493

IUPAC1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine
SMILESCC(N)(Cc1ccc(CCC#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)c1ccccn1
InChIInChI=1S/C29H26ClN3/c1-29(31,28-8-4-5-19-32-28)20-23-11-9-22(10-12-23)6-2-3-7-27-18-15-25(21-33-27)24-13-16-26(30)17-14-24/h4-5,8-19,21H,2,6,20,31H2,1H3
InChIKeyPLDWOTXSLDNAEB-UHFFFAOYSA-N
MW452.00 g/mol
LogP6.20
Rot. Bonds6

About 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine

1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine (PubChem CID 69075493) has the molecular formula C29H26ClN3 and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine.

Molecular Properties

Compound Name1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine
PubChem CID69075493
Molecular FormulaC29H26ClN3
Molecular Weight452.00 g/mol
Exact Mass451.18
IUPAC Name1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine
SMILESCC(N)(Cc1ccc(CCC#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)c1ccccn1
InChIInChI=1S/C29H26ClN3/c1-29(31,28-8-4-5-19-32-28)20-23-11-9-22(10-12-23)6-2-3-7-27-18-15-25(21-33-27)24-13-16-26(30)17-14-24/h4-5,8-19,21H,2,6,20,31H2,1H3
InChIKeyPLDWOTXSLDNAEB-UHFFFAOYSA-N
XLogP6.20
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine with MolForge

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Related Compounds

(+-)-Chlorpheniramine
CID 2725
Desloratadine
CID 124087
Dexchlorpheniramine
CID 33036
Rupatadine
CID 133017
BC-1215
CID 72201045
(-)-Chlorpheniramine
CID 716121
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
N-Methyldesloratadine
CID 31843
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
4-[2-(4-Chloro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399649
Cycliramine
CID 22017
8-chloro-11-(1-piperazinyl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 5255691

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine?
The IUPAC name of 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine (CID 69075493) is 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine.
What is the SMILES notation for 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine?
The canonical SMILES for 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine is CC(N)(Cc1ccc(CCC#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)c1ccccn1.
What is the InChIKey of 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine?
The InChIKey is PLDWOTXSLDNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3/c1-29(31,28-8-4-5-19-32-28)20-23-11-9-22(10-12-23)6-2-3-7-27-18-15-25(21-33-27)24-13-16-26(30)17-14-24/h4-5,8-19,21H,2,6,20,31H2,1H3.
What are the key properties of 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine?
1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine has a molecular weight of 452.00 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine is sourced from PubChem (CID 69075493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).