N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide

C17H25ClN2O4 — CID 108966057

IUPACN-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide
SMILESCOc1cc(NC(=O)C(C)(C)C(=O)NC(C)(C)C)c(OC)cc1Cl
InChIInChI=1S/C17H25ClN2O4/c1-16(2,3)20-15(22)17(4,5)14(21)19-11-9-12(23-6)10(18)8-13(11)24-7/h8-9H,1-7H3,(H,19,21)(H,20,22)
InChIKeyYXORHIRMYJROER-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.24
Rot. Bonds5

About N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide

N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide (PubChem CID 108966057) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide
PubChem CID108966057
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC NameN-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide
SMILESCOc1cc(NC(=O)C(C)(C)C(=O)NC(C)(C)C)c(OC)cc1Cl
InChIInChI=1S/C17H25ClN2O4/c1-16(2,3)20-15(22)17(4,5)14(21)19-11-9-12(23-6)10(18)8-13(11)24-7/h8-9H,1-7H3,(H,19,21)(H,20,22)
InChIKeyYXORHIRMYJROER-UHFFFAOYSA-N
XLogP3.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.24
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'-tert-butyl-N-(4-chloro-2,5-dimethoxyphenyl)oxamide
CID 108506924
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967417
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958901
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967518
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960159
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108532290
3-(tert-butylamino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 60850759
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108526291
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(2,5-dimethylphenyl)-N'-(2-methoxy-5-methylphenyl)-2,2-dimethylpropanediamide
CID 108967888

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide (CID 108966057) is N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide is COc1cc(NC(=O)C(C)(C)C(=O)NC(C)(C)C)c(OC)cc1Cl.
What is the InChIKey of N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide?
The InChIKey is YXORHIRMYJROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-16(2,3)20-15(22)17(4,5)14(21)19-11-9-12(23-6)10(18)8-13(11)24-7/h8-9H,1-7H3,(H,19,21)(H,20,22).
What are the key properties of N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide?
N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide has a molecular weight of 356.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108966057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).