N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane

C30H37ClN2 — CID 142889946

IUPACN-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane
SMILESCC.CCCN(CCC)CCc1ccc(C#Cc2ccc(Cc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C28H31ClN2.C2H6/c1-3-18-31(19-4-2)20-17-24-7-5-23(6-8-24)11-15-28-16-12-26(22-30-28)21-25-9-13-27(29)14-10-25;1-2/h5-10,12-14,16,22H,3-4,17-21H2,1-2H3;1-2H3
InChIKeyAUQJCUKBPRERQV-UHFFFAOYSA-N
MW461.09 g/mol
LogP7.42
Rot. Bonds9

About N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane

N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane (PubChem CID 142889946) has the molecular formula C30H37ClN2 and a molecular weight of 461.09 g/mol. Its IUPAC name is N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane.

Molecular Properties

Compound NameN-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane
PubChem CID142889946
Molecular FormulaC30H37ClN2
Molecular Weight461.09 g/mol
Exact Mass460.26
IUPAC NameN-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane
SMILESCC.CCCN(CCC)CCc1ccc(C#Cc2ccc(Cc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C28H31ClN2.C2H6/c1-3-18-31(19-4-2)20-17-24-7-5-23(6-8-24)11-15-28-16-12-26(22-30-28)21-25-9-13-27(29)14-10-25;1-2/h5-10,12-14,16,22H,3-4,17-21H2,1-2H3;1-2H3
InChIKeyAUQJCUKBPRERQV-UHFFFAOYSA-N
XLogP7.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.09
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane?
The IUPAC name of N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane (CID 142889946) is N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane.
What is the SMILES notation for N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane?
The canonical SMILES for N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane is CC.CCCN(CCC)CCc1ccc(C#Cc2ccc(Cc3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane?
The InChIKey is AUQJCUKBPRERQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2.C2H6/c1-3-18-31(19-4-2)20-17-24-7-5-23(6-8-24)11-15-28-16-12-26(22-30-28)21-25-9-13-27(29)14-10-25;1-2/h5-10,12-14,16,22H,3-4,17-21H2,1-2H3;1-2H3.
What are the key properties of N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane?
N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane has a molecular weight of 461.09 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]ethynyl]phenyl]ethyl]-N-propylpropan-1-amine;ethane is sourced from PubChem (CID 142889946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).