4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane

C24H29ClN2O3 — CID 155727322

IUPAC4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane
SMILESCC.Cc1ccc(CN(Cc2ccc(O)cc2)c2cc(Cl)c(OCCO)cn2)cc1
InChIInChI=1S/C22H23ClN2O3.C2H6/c1-16-2-4-17(5-3-16)14-25(15-18-6-8-19(27)9-7-18)22-12-20(23)21(13-24-22)28-11-10-26;1-2/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1-2H3
InChIKeyYBMCQOQWXJQCPK-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.35
Rot. Bonds8

About 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane

4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane (PubChem CID 155727322) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane.

Molecular Properties

Compound Name4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane
PubChem CID155727322
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane
SMILESCC.Cc1ccc(CN(Cc2ccc(O)cc2)c2cc(Cl)c(OCCO)cn2)cc1
InChIInChI=1S/C22H23ClN2O3.C2H6/c1-16-2-4-17(5-3-16)14-25(15-18-6-8-19(27)9-7-18)22-12-20(23)21(13-24-22)28-11-10-26;1-2/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1-2H3
InChIKeyYBMCQOQWXJQCPK-UHFFFAOYSA-N
XLogP5.35
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane?
The IUPAC name of 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane (CID 155727322) is 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane.
What is the SMILES notation for 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane?
The canonical SMILES for 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane is CC.Cc1ccc(CN(Cc2ccc(O)cc2)c2cc(Cl)c(OCCO)cn2)cc1.
What is the InChIKey of 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane?
The InChIKey is YBMCQOQWXJQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3.C2H6/c1-16-2-4-17(5-3-16)14-25(15-18-6-8-19(27)9-7-18)22-12-20(23)21(13-24-22)28-11-10-26;1-2/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1-2H3.
What are the key properties of 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane?
4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane has a molecular weight of 428.96 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-chloro-5-(2-hydroxyethoxy)-2-pyridinyl]-[(4-methylphenyl)methyl]amino]methyl]phenol;ethane is sourced from PubChem (CID 155727322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).