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

C43H38N2O4 — CID 23140899

IUPACN,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide
SMILESO=C(CC(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H38N2O4/c46-38(44-40(32-19-7-1-8-20-32)42(48,34-23-11-3-12-24-34)35-25-13-4-14-26-35)31-39(47)45-41(33-21-9-2-10-22-33)43(49,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30,40-41,48-49H,31H2,(H,44,46)(H,45,47)
InChIKeyCPLQTRGPXVLLFF-UHFFFAOYSA-N
MW646.79 g/mol
LogP6.96
Rot. Bonds12

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

N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide (PubChem CID 23140899) has the molecular formula C43H38N2O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide
PubChem CID23140899
Molecular FormulaC43H38N2O4
Molecular Weight646.79 g/mol
Exact Mass646.28
IUPAC NameN,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide
SMILESO=C(CC(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H38N2O4/c46-38(44-40(32-19-7-1-8-20-32)42(48,34-23-11-3-12-24-34)35-25-13-4-14-26-35)31-39(47)45-41(33-21-9-2-10-22-33)43(49,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30,40-41,48-49H,31H2,(H,44,46)(H,45,47)
InChIKeyCPLQTRGPXVLLFF-UHFFFAOYSA-N
XLogP6.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 56.96
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

1-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]ethyl]cyclohexyl]urea
CID 11656865
N-(3-Hydroxy-1,3,3-triphenylpropyl)ethanimidic acid
CID 26746
1,1'-(Piperidine-2,6-diyl)bis(1,2-diphenylethan-1-ol)
CID 94055
1-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(1-naphthalen-1-ylethylamino)ethyl]cyclohexyl]urea
CID 45481308
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
N-(1-benzyl-4-piperidyl)-2-hydroxy-2,2-diphenyl-acetamide
CID 84423506
(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
(2S)-2-(dibenzylamino)-1,1,3-triphenylpropan-1-ol
CID 134930883
1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol (3,7-Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione) clathrate
CID 139194841
N-(1-hydroxy-1,1,3-triphenylpropan-2-yl)acetamide
CID 155935876
(s)-2-[(2-(Diphenylphosphino)benzyl)amino]-1,1-diphenylpropane-1,3-diol
CID 176453262

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide?
The IUPAC name of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide (CID 23140899) is N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide.
What is the SMILES notation for N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide?
The canonical SMILES for N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide is O=C(CC(=O)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)NC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide?
The InChIKey is CPLQTRGPXVLLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2O4/c46-38(44-40(32-19-7-1-8-20-32)42(48,34-23-11-3-12-24-34)35-25-13-4-14-26-35)31-39(47)45-41(33-21-9-2-10-22-33)43(49,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30,40-41,48-49H,31H2,(H,44,46)(H,45,47).
What are the key properties of N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide?
N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide has a molecular weight of 646.79 g/mol, XLogP of 6.96, 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)propanediamide is sourced from PubChem (CID 23140899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).