2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide

C20H25N3O3 — CID 108963735

IUPAC2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
SMILESCC(C)Oc1ccc(NC(=O)C(C)(C)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C20H25N3O3/c1-14(2)26-17-7-5-16(6-8-17)23-19(25)20(3,4)18(24)22-13-15-9-11-21-12-10-15/h5-12,14H,13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyNMGBEACVKDBQTH-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.15
Rot. Bonds7

About 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide

2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide (PubChem CID 108963735) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
PubChem CID108963735
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
SMILESCC(C)Oc1ccc(NC(=O)C(C)(C)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C20H25N3O3/c1-14(2)26-17-7-5-16(6-8-17)23-19(25)20(3,4)18(24)22-13-15-9-11-21-12-10-15/h5-12,14H,13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyNMGBEACVKDBQTH-UHFFFAOYSA-N
XLogP3.15
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.15
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

2,2-dimethyl-N-(4-phenoxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963759
2,2-dimethyl-N-phenyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963689
2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108963741
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963751
2,2-dimethyl-N-(4-piperidin-1-ylphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963754
N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963762
N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963768
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-4-ylmethyl)propanediamide
CID 108961964
N-(4-acetylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963093
N-(2,6-difluorophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963792
4-propan-2-yloxy-N-(2-pyridin-4-ylethyl)aniline
CID 60863119

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide?
The IUPAC name of 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide (CID 108963735) is 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide.
What is the SMILES notation for 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide?
The canonical SMILES for 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide is CC(C)Oc1ccc(NC(=O)C(C)(C)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide?
The InChIKey is NMGBEACVKDBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14(2)26-17-7-5-16(6-8-17)23-19(25)20(3,4)18(24)22-13-15-9-11-21-12-10-15/h5-12,14H,13H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide?
2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide has a molecular weight of 355.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide is sourced from PubChem (CID 108963735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).