1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol

C26H30Cl2N2O — CID 90669311

IUPAC1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
SMILESCCCC(CCC)NCC(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H30Cl2N2O/c1-3-5-23(6-4-2)29-17-26(31)20-15-24(18-7-11-21(27)12-8-18)30-25(16-20)19-9-13-22(28)14-10-19/h7-16,23,26,29,31H,3-6,17H2,1-2H3
InChIKeyBLMVEJBQVIDGAJ-UHFFFAOYSA-N
MW457.45 g/mol
LogP7.31
Rot. Bonds10

About 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol

1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol (PubChem CID 90669311) has the molecular formula C26H30Cl2N2O and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol.

Molecular Properties

Compound Name1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
PubChem CID90669311
Molecular FormulaC26H30Cl2N2O
Molecular Weight457.45 g/mol
Exact Mass456.17
IUPAC Name1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
SMILESCCCC(CCC)NCC(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H30Cl2N2O/c1-3-5-23(6-4-2)29-17-26(31)20-15-24(18-7-11-21(27)12-8-18)30-25(16-20)19-9-13-22(28)14-10-19/h7-16,23,26,29,31H,3-6,17H2,1-2H3
InChIKeyBLMVEJBQVIDGAJ-UHFFFAOYSA-N
XLogP7.31
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
The IUPAC name of 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol (CID 90669311) is 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol.
What is the SMILES notation for 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
The canonical SMILES for 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol is CCCC(CCC)NCC(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
The InChIKey is BLMVEJBQVIDGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O/c1-3-5-23(6-4-2)29-17-26(31)20-15-24(18-7-11-21(27)12-8-18)30-25(16-20)19-9-13-22(28)14-10-19/h7-16,23,26,29,31H,3-6,17H2,1-2H3.
What are the key properties of 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol has a molecular weight of 457.45 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(heptan-4-ylamino)ethanol is sourced from PubChem (CID 90669311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).