N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide

C36H28N4O2 — CID 102136754

IUPACN-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide
SMILESCC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C36H28N4O2/c1-26(35(41)39-32-18-21-33(22-19-32)42-34-20-17-27(24-37)28(23-34)25-38)40-36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-23,26,40H,1H3,(H,39,41)
InChIKeyQYJDGPMRQDQIDT-UHFFFAOYSA-N
MW548.65 g/mol
LogP7.13
Rot. Bonds9

About N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide

N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide (PubChem CID 102136754) has the molecular formula C36H28N4O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide
PubChem CID102136754
Molecular FormulaC36H28N4O2
Molecular Weight548.65 g/mol
Exact Mass548.22
IUPAC NameN-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide
SMILESCC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C36H28N4O2/c1-26(35(41)39-32-18-21-33(22-19-32)42-34-20-17-27(24-37)28(23-34)25-38)40-36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-23,26,40H,1H3,(H,39,41)
InChIKeyQYJDGPMRQDQIDT-UHFFFAOYSA-N
XLogP7.13
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
CID 10886540
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
N-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 24639209
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
(2S)-N-(4-acetamidophenyl)-2-(4-phenoxyanilino)propanamide
CID 7830436
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
(2R)-2-[4-(4-bromophenoxy)anilino]-N-(2-cyanophenyl)propanamide
CID 40792700
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
[(2R)-1-[4-(3-methoxyphenoxy)anilino]-1-oxopropan-2-yl]carbamic acid
CID 118588187

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide?
The IUPAC name of N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide (CID 102136754) is N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide.
What is the SMILES notation for N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide?
The canonical SMILES for N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide is CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1.
What is the InChIKey of N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide?
The InChIKey is QYJDGPMRQDQIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O2/c1-26(35(41)39-32-18-21-33(22-19-32)42-34-20-17-27(24-37)28(23-34)25-38)40-36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-23,26,40H,1H3,(H,39,41).
What are the key properties of N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide?
N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide has a molecular weight of 548.65 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dicyanophenoxy)phenyl]-2-(tritylamino)propanamide is sourced from PubChem (CID 102136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).