N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide

C18H28N2O4 — CID 108965097

IUPACN-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide
SMILESCOc1ccc(CNC(=O)C(C)(C)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C18H28N2O4/c1-17(2,3)20-16(22)18(4,5)15(21)19-11-12-8-9-13(23-6)14(10-12)24-7/h8-10H,11H2,1-7H3,(H,19,21)(H,20,22)
InChIKeyIIRYRRJZXXDALZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.26
Rot. Bonds6

About N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide

N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide (PubChem CID 108965097) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide
PubChem CID108965097
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC NameN-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide
SMILESCOc1ccc(CNC(=O)C(C)(C)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C18H28N2O4/c1-17(2,3)20-16(22)18(4,5)15(21)19-11-12-8-9-13(23-6)14(10-12)24-7/h8-10H,11H2,1-7H3,(H,19,21)(H,20,22)
InChIKeyIIRYRRJZXXDALZ-UHFFFAOYSA-N
XLogP2.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960213
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962124
N-[(3,4-dimethoxyphenyl)methyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965127
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108965125
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963657
N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
CID 47075828
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-1-hydroxy-2-methylbutan-2-yl]urea
CID 95772333
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963351

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide (CID 108965097) is N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide is COc1ccc(CNC(=O)C(C)(C)C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide?
The InChIKey is IIRYRRJZXXDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)20-16(22)18(4,5)15(21)19-11-12-8-9-13(23-6)14(10-12)24-7/h8-10H,11H2,1-7H3,(H,19,21)(H,20,22).
What are the key properties of N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide?
N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide has a molecular weight of 336.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108965097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).