N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide

C45H58N2O4 — CID 23140904

IUPACN,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NC(C(C)(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(=O)NC(C(C)(C)C)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C45H58N2O4/c1-41(2,3)37(44(50,29-33-21-13-9-14-22-33)30-34-23-15-10-16-24-34)46-39(48)43(7,8)40(49)47-38(42(4,5)6)45(51,31-35-25-17-11-18-26-35)32-36-27-19-12-20-28-36/h9-28,37-38,50-51H,29-32H2,1-8H3,(H,46,48)(H,47,49)
InChIKeyJGJACGGYCWGALR-UHFFFAOYSA-N
MW690.97 g/mol
LogP7.51
Rot. Bonds14

About N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide

N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide (PubChem CID 23140904) has the molecular formula C45H58N2O4 and a molecular weight of 690.97 g/mol. Its IUPAC name is N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide
PubChem CID23140904
Molecular FormulaC45H58N2O4
Molecular Weight690.97 g/mol
Exact Mass690.44
IUPAC NameN,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NC(C(C)(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(=O)NC(C(C)(C)C)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C45H58N2O4/c1-41(2,3)37(44(50,29-33-21-13-9-14-22-33)30-34-23-15-10-16-24-34)46-39(48)43(7,8)40(49)47-38(42(4,5)6)45(51,31-35-25-17-11-18-26-35)32-36-27-19-12-20-28-36/h9-28,37-38,50-51H,29-32H2,1-8H3,(H,46,48)(H,47,49)
InChIKeyJGJACGGYCWGALR-UHFFFAOYSA-N
XLogP7.51
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.97
LogP ≤ 57.51
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-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide
CID 23141086
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
2,2-dimethyl-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 56921353
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
N,N'-bis[1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]-2,2-dimethylpropanediamide
CID 23140989
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
N,N'-bis[(1R)-1-(1-hydroxycyclohexyl)-2-phenylethyl]-2,2-dimethylpropanediamide
CID 69006898
N,N'-bis(2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl)-2,2-dimethylpropanediamide
CID 23140906
N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide
CID 67514533
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide?
The IUPAC name of N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide (CID 23140904) is N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide?
The canonical SMILES for N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide is CC(C)(C(=O)NC(C(C)(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(=O)NC(C(C)(C)C)C(O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide?
The InChIKey is JGJACGGYCWGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O4/c1-41(2,3)37(44(50,29-33-21-13-9-14-22-33)30-34-23-15-10-16-24-34)46-39(48)43(7,8)40(49)47-38(42(4,5)6)45(51,31-35-25-17-11-18-26-35)32-36-27-19-12-20-28-36/h9-28,37-38,50-51H,29-32H2,1-8H3,(H,46,48)(H,47,49).
What are the key properties of N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide?
N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide has a molecular weight of 690.97 g/mol, XLogP of 7.51, 14 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-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 23140904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).