N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide

C17H17N3O3 — CID 108947858

IUPACN'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
SMILESCC(=O)c1ccc(NC(=O)CC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C17H17N3O3/c1-12(21)14-2-4-15(5-3-14)20-17(23)10-16(22)19-11-13-6-8-18-9-7-13/h2-9H,10-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyOWRPHRDKFTVZAR-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.93
Rot. Bonds6

About N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide

N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide (PubChem CID 108947858) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
PubChem CID108947858
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide
SMILESCC(=O)c1ccc(NC(=O)CC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C17H17N3O3/c1-12(21)14-2-4-15(5-3-14)20-17(23)10-16(22)19-11-13-6-8-18-9-7-13/h2-9H,10-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyOWRPHRDKFTVZAR-UHFFFAOYSA-N
XLogP1.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.93
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'-(4-acetamidophenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947860
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
3-(N,4-diacetylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113130817
4-N-(4-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047754
N-(4-acetylphenyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109235727
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
N'-propan-2-yl-N-(pyridin-4-ylmethyl)propanediamide
CID 108940811
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
N-[(4-acetylphenyl)methyl]propanamide
CID 20825268

Frequently Asked Questions

What is the IUPAC name of N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
The IUPAC name of N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide (CID 108947858) is N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide.
What is the SMILES notation for N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
The canonical SMILES for N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide is CC(=O)c1ccc(NC(=O)CC(=O)NCc2ccncc2)cc1.
What is the InChIKey of N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
The InChIKey is OWRPHRDKFTVZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12(21)14-2-4-15(5-3-14)20-17(23)10-16(22)19-11-13-6-8-18-9-7-13/h2-9H,10-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide?
N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide has a molecular weight of 311.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-acetylphenyl)-N-(pyridin-4-ylmethyl)propanediamide is sourced from PubChem (CID 108947858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).