N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide

C18H20ClN3O2 — CID 108963414

IUPACN-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C)(C)C(=O)NCc1ccccn1
InChIInChI=1S/C18H20ClN3O2/c1-12-10-13(19)7-8-15(12)22-17(24)18(2,3)16(23)21-11-14-6-4-5-9-20-14/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYJKIFEMAGCMBMP-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.32
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide

N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide (PubChem CID 108963414) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
PubChem CID108963414
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C)(C)C(=O)NCc1ccccn1
InChIInChI=1S/C18H20ClN3O2/c1-12-10-13(19)7-8-15(12)22-17(24)18(2,3)16(23)21-11-14-6-4-5-9-20-14/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYJKIFEMAGCMBMP-UHFFFAOYSA-N
XLogP3.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.32
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

N-(3,5-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963474
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
2,2-dimethyl-N-(2-propan-2-ylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963400
2-(4-chloro-2-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 67968189
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108961962
N-(4-chloro-2-methylphenyl)-N'-[2-(2-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964098
2-(3-chlorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 110437654
N-(4-ethylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963397
N'-(2,4-dichlorophenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 108502784
2-(2,4-dichloroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999324
6-N-(5-chloro-2-methylphenyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098179
2-(4-chloro-2,6-dimethylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 9414673

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide (CID 108963414) is N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide is Cc1cc(Cl)ccc1NC(=O)C(C)(C)C(=O)NCc1ccccn1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
The InChIKey is YJKIFEMAGCMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12-10-13(19)7-8-15(12)22-17(24)18(2,3)16(23)21-11-14-6-4-5-9-20-14/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide?
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide has a molecular weight of 345.83 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide is sourced from PubChem (CID 108963414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).