N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide

C19H20ClFN2O2 — CID 108954633

IUPACN'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide
SMILESCC(C)(C)c1ccccc1NC(=O)CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O2/c1-19(2,3)13-6-4-5-7-16(13)23-18(25)11-17(24)22-12-8-9-15(21)14(20)10-12/h4-10H,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJCETXOFLQPENLD-UHFFFAOYSA-N
MW362.83 g/mol
LogP4.74
Rot. Bonds4

About N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide

N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide (PubChem CID 108954633) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide
PubChem CID108954633
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC NameN'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide
SMILESCC(C)(C)c1ccccc1NC(=O)CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O2/c1-19(2,3)13-6-4-5-7-16(13)23-18(25)11-17(24)22-12-8-9-15(21)14(20)10-12/h4-10H,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJCETXOFLQPENLD-UHFFFAOYSA-N
XLogP4.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108954654
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
N-(4-bromophenyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108954637
N-(2-tert-butylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108954677
N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268205
N-(3-chloro-4-fluorophenyl)-2-(2-propan-2-ylanilino)acetamide
CID 54823258
N'-(3-chloro-4-fluorophenyl)-N-(2-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968856
N-(2-tert-butylphenyl)-N'-(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108968655
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
N-(3-chloro-4-fluorophenyl)-2-(2,3-dichloroanilino)acetamide
CID 54815845
N'-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943891

Frequently Asked Questions

What is the IUPAC name of N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide?
The IUPAC name of N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide (CID 108954633) is N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide?
The canonical SMILES for N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide is CC(C)(C)c1ccccc1NC(=O)CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide?
The InChIKey is JCETXOFLQPENLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-19(2,3)13-6-4-5-7-16(13)23-18(25)11-17(24)22-12-8-9-15(21)14(20)10-12/h4-10H,11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide?
N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide has a molecular weight of 362.83 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-tert-butylphenyl)-N-(3-chloro-4-fluorophenyl)propanediamide is sourced from PubChem (CID 108954633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).