3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide

C17H19ClFN3O — CID 109038822

IUPAC3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)CCNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClFN3O/c1-22(2)14-6-3-12(4-7-14)21-17(23)9-10-20-13-5-8-16(19)15(18)11-13/h3-8,11,20H,9-10H2,1-2H3,(H,21,23)
InChIKeyKDUUTPZQQDRVEK-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.99
Rot. Bonds6

About 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide

3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 109038822) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID109038822
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)CCNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClFN3O/c1-22(2)14-6-3-12(4-7-14)21-17(23)9-10-20-13-5-8-16(19)15(18)11-13/h3-8,11,20H,9-10H2,1-2H3,(H,21,23)
InChIKeyKDUUTPZQQDRVEK-UHFFFAOYSA-N
XLogP3.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008699
N-(4-acetamidophenyl)-3-(3-chloro-4-fluoroanilino)propanamide
CID 109038816
3-(3-acetamidoanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109041146
3-(3-chloro-4-fluoroanilino)-N-(2,6-difluorophenyl)propanamide
CID 109038862
3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)propanamide
CID 109036871
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
CID 8865374
N-(3-chloro-4-fluorophenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038437
3-(2-chloro-4,6-dimethylanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038931
N-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylanilino)propanamide
CID 109035868
N-(3,4-dichlorophenyl)-3-(3,4-difluoroanilino)propanamide
CID 109042632
N-[4-(dimethylamino)phenyl]-3-(3-methoxyanilino)propanamide
CID 109039563
3-(3-chloro-4-fluoroanilino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 109038796

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide (CID 109038822) is 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide is CN(C)c1ccc(NC(=O)CCNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is KDUUTPZQQDRVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-22(2)14-6-3-12(4-7-14)21-17(23)9-10-20-13-5-8-16(19)15(18)11-13/h3-8,11,20H,9-10H2,1-2H3,(H,21,23).
What are the key properties of 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide?
3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 335.81 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 109038822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).