3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile

C32H33N3O3 — CID 162672318

IUPAC3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(CNC(CO)CO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H33N3O3/c1-23-27(11-6-12-31(23)26-9-3-2-4-10-26)18-34-29-14-13-28(19-35-30(20-36)21-37)32(16-29)38-22-25-8-5-7-24(15-25)17-33/h2-16,30,34-37H,18-22H2,1H3
InChIKeyZKSAEEOZCUTDCC-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.17
Rot. Bonds12

About 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile

3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile (PubChem CID 162672318) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile
PubChem CID162672318
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(CNC(CO)CO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H33N3O3/c1-23-27(11-6-12-31(23)26-9-3-2-4-10-26)18-34-29-14-13-28(19-35-30(20-36)21-37)32(16-29)38-22-25-8-5-7-24(15-25)17-33/h2-16,30,34-37H,18-22H2,1H3
InChIKeyZKSAEEOZCUTDCC-UHFFFAOYSA-N
XLogP5.17
TPSA97.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile (CID 162672318) is 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile is Cc1c(CNc2ccc(CNC(CO)CO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
The InChIKey is ZKSAEEOZCUTDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-23-27(11-6-12-31(23)26-9-3-2-4-10-26)18-34-29-14-13-28(19-35-30(20-36)21-37)32(16-29)38-22-25-8-5-7-24(15-25)17-33/h2-16,30,34-37H,18-22H2,1H3.
What are the key properties of 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile has a molecular weight of 507.63 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 162672318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).