N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide

C59H58N2O4 — CID 66808030

IUPACN,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide
SMILESCCC(CC)(C(=O)NCC(O)(Cc1ccccc1)C(c1ccccc1)c1cccc2ccccc12)C(=O)NCC(O)(Cc1ccccc1)C(c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C59H58N2O4/c1-3-57(4-2,55(62)60-41-58(64,39-43-23-9-5-10-24-43)53(47-29-13-7-14-30-47)51-37-21-33-45-27-17-19-35-49(45)51)56(63)61-42-59(65,40-44-25-11-6-12-26-44)54(48-31-15-8-16-32-48)52-38-22-34-46-28-18-20-36-50(46)52/h5-38,53-54,64-65H,3-4,39-42H2,1-2H3,(H,60,62)(H,61,63)
InChIKeyIYZZIDBADQGSRM-UHFFFAOYSA-N
MW859.12 g/mol
LogP10.94
Rot. Bonds18

About N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide

N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide (PubChem CID 66808030) has the molecular formula C59H58N2O4 and a molecular weight of 859.12 g/mol. Its IUPAC name is N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide.

Molecular Properties

Compound NameN,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide
PubChem CID66808030
Molecular FormulaC59H58N2O4
Molecular Weight859.12 g/mol
Exact Mass858.44
IUPAC NameN,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide
SMILESCCC(CC)(C(=O)NCC(O)(Cc1ccccc1)C(c1ccccc1)c1cccc2ccccc12)C(=O)NCC(O)(Cc1ccccc1)C(c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C59H58N2O4/c1-3-57(4-2,55(62)60-41-58(64,39-43-23-9-5-10-24-43)53(47-29-13-7-14-30-47)51-37-21-33-45-27-17-19-35-49(45)51)56(63)61-42-59(65,40-44-25-11-6-12-26-44)54(48-31-15-8-16-32-48)52-38-22-34-46-28-18-20-36-50(46)52/h5-38,53-54,64-65H,3-4,39-42H2,1-2H3,(H,60,62)(H,61,63)
InChIKeyIYZZIDBADQGSRM-UHFFFAOYSA-N
XLogP10.94
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.12
LogP ≤ 510.94
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,N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]-2,2-dipropylpropanediamide
CID 87160884
N,N'-bis[2-hydroxy-3,3-dinaphthalen-1-yl-2-(naphthalen-1-ylmethyl)propyl]propanediamide
CID 87435570
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160809
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide
CID 66807835
1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclopropane-1,1-dicarboxamide
CID 66808006
N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
2-amino-2-ethyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 79815235
N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 87160958
1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide
CID 66807797
N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide
CID 23141086
1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
CID 66807870
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide?
The IUPAC name of N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide (CID 66808030) is N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide.
What is the SMILES notation for N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide?
The canonical SMILES for N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide is CCC(CC)(C(=O)NCC(O)(Cc1ccccc1)C(c1ccccc1)c1cccc2ccccc12)C(=O)NCC(O)(Cc1ccccc1)C(c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide?
The InChIKey is IYZZIDBADQGSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N2O4/c1-3-57(4-2,55(62)60-41-58(64,39-43-23-9-5-10-24-43)53(47-29-13-7-14-30-47)51-37-21-33-45-27-17-19-35-49(45)51)56(63)61-42-59(65,40-44-25-11-6-12-26-44)54(48-31-15-8-16-32-48)52-38-22-34-46-28-18-20-36-50(46)52/h5-38,53-54,64-65H,3-4,39-42H2,1-2H3,(H,60,62)(H,61,63).
What are the key properties of N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide?
N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide has a molecular weight of 859.12 g/mol, XLogP of 10.94, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide is sourced from PubChem (CID 66808030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).