N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide

C45H42N2O4 — CID 23141033

IUPACN,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H42N2O4/c1-43(2,41(48)46-39(33-21-9-3-10-22-33)44(50,35-25-13-5-14-26-35)36-27-15-6-16-28-36)42(49)47-40(34-23-11-4-12-24-34)45(51,37-29-17-7-18-30-37)38-31-19-8-20-32-38/h3-32,39-40,50-51H,1-2H3,(H,46,48)(H,47,49)
InChIKeyOZNLHQNEAYDNLE-UHFFFAOYSA-N
MW674.84 g/mol
LogP7.60
Rot. Bonds12

About N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide

N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide (PubChem CID 23141033) has the molecular formula C45H42N2O4 and a molecular weight of 674.84 g/mol. Its IUPAC name is N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide
PubChem CID23141033
Molecular FormulaC45H42N2O4
Molecular Weight674.84 g/mol
Exact Mass674.31
IUPAC NameN,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H42N2O4/c1-43(2,41(48)46-39(33-21-9-3-10-22-33)44(50,35-25-13-5-14-26-35)36-27-15-6-16-28-36)42(49)47-40(34-23-11-4-12-24-34)45(51,37-29-17-7-18-30-37)38-31-19-8-20-32-38/h3-32,39-40,50-51H,1-2H3,(H,46,48)(H,47,49)
InChIKeyOZNLHQNEAYDNLE-UHFFFAOYSA-N
XLogP7.60
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-Hydroxy-1,3,3-triphenylpropyl)ethanimidic acid
CID 26746
1-[4-[2-(dibenzylamino)ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea;2,2,2-trifluoroacetic acid
CID 69077673
1-[4-[2-(dibenzylamino)ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea;2,2,2-trifluoroacetic acid
CID 69081500
2,2,2-trifluoro-N-[2-hydroxy-1-(2-methylphenyl)-2,2-diphenylethyl]acetamide
CID 140012807
(2S)-2-[[3-[[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]amino]methyl]phenyl]methylamino]-4-methyl-1,1-diphenylpentan-1-ol
CID 21633277
N-(1-hydroxy-1,1,3-triphenylpropan-2-yl)acetamide
CID 155935876
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide
CID 44541375
2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
CID 44541507
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]propanediamide
CID 10865186
N,N'-bis[(1R)-2-hydroxy-2-methyl-1-naphthalen-2-ylpropyl]-2,2-dimethylpropanediamide
CID 11180031
N,N'-bis[(1R)-2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl]-2,2-dimethylpropanediamide
CID 11421146
1-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]-3-[4-[2-[[(1R)-1-phenylethyl]amino]ethyl]cyclohexyl]urea
CID 11526574

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide?
The IUPAC name of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide (CID 23141033) is N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide is CC(C)(C(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide?
The InChIKey is OZNLHQNEAYDNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O4/c1-43(2,41(48)46-39(33-21-9-3-10-22-33)44(50,35-25-13-5-14-26-35)36-27-15-6-16-28-36)42(49)47-40(34-23-11-4-12-24-34)45(51,37-29-17-7-18-30-37)38-31-19-8-20-32-38/h3-32,39-40,50-51H,1-2H3,(H,46,48)(H,47,49).
What are the key properties of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide?
N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide has a molecular weight of 674.84 g/mol, XLogP of 7.60, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 23141033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).