N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide

C17H18BrN3O2 — CID 108963762

IUPACN-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
SMILESCC(C)(C(=O)NCc1ccncc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O2/c1-17(2,15(22)20-11-12-6-8-19-9-7-12)16(23)21-14-5-3-4-13(18)10-14/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHHHASPHJROODQC-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.13
Rot. Bonds5

About N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide

N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide (PubChem CID 108963762) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
PubChem CID108963762
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC NameN-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
SMILESCC(C)(C(=O)NCc1ccncc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O2/c1-17(2,15(22)20-11-12-6-8-19-9-7-12)16(23)21-14-5-3-4-13(18)10-14/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHHHASPHJROODQC-UHFFFAOYSA-N
XLogP3.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-(2,6-difluorophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963792
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963751
2,2-dimethyl-N-(4-phenoxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963759
N-(3-bromophenyl)-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108968044
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
2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963735
N-[(4-chlorophenyl)methyl]-N'-(3-fluorophenyl)-2,2-dimethylpropanediamide
CID 108962863
2,2-dimethyl-N-(4-piperidin-1-ylphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963754
2,2-dimethyl-N-(2-phenylethyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963643

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
The IUPAC name of N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide (CID 108963762) is N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide.
What is the SMILES notation for N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
The canonical SMILES for N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide is CC(C)(C(=O)NCc1ccncc1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
The InChIKey is HHHASPHJROODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-17(2,15(22)20-11-12-6-8-19-9-7-12)16(23)21-14-5-3-4-13(18)10-14/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide has a molecular weight of 376.25 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide is sourced from PubChem (CID 108963762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).