3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol

C27H27N3O — CID 135542916

IUPAC3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol
SMILESCCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2C)n1
InChIInChI=1S/C27H27N3O/c1-3-15-30(19-23-11-7-8-14-28-23)27-18-22(21-9-5-4-6-10-21)17-26(29-27)25-13-12-24(31)16-20(25)2/h4-14,16-18,31H,3,15,19H2,1-2H3
InChIKeyCPGGNECUJDBLOK-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.24
Rot. Bonds7

About 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol

3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol (PubChem CID 135542916) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol.

Molecular Properties

Compound Name3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol
PubChem CID135542916
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol
SMILESCCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2C)n1
InChIInChI=1S/C27H27N3O/c1-3-15-30(19-23-11-7-8-14-28-23)27-18-22(21-9-5-4-6-10-21)17-26(29-27)25-13-12-24(31)16-20(25)2/h4-14,16-18,31H,3,15,19H2,1-2H3
InChIKeyCPGGNECUJDBLOK-UHFFFAOYSA-N
XLogP6.24
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol?
The IUPAC name of 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol (CID 135542916) is 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol.
What is the SMILES notation for 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol?
The canonical SMILES for 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol is CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2C)n1.
What is the InChIKey of 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol?
The InChIKey is CPGGNECUJDBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-3-15-30(19-23-11-7-8-14-28-23)27-18-22(21-9-5-4-6-10-21)17-26(29-27)25-13-12-24(31)16-20(25)2/h4-14,16-18,31H,3,15,19H2,1-2H3.
What are the key properties of 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol?
3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol has a molecular weight of 409.53 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol is sourced from PubChem (CID 135542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).