N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide

C24H18ClFN2O2 — CID 166630463

IUPACN-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1F)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H18ClFN2O2/c1-2-21(29)28(20-15-9-14-19(25)22(20)26)23(18-12-7-4-8-13-18)24(30)27-16-17-10-5-3-6-11-17/h1,3-15,23H,16H2,(H,27,30)
InChIKeyBRMOKSKTBAVMCI-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.50
Rot. Bonds6

About N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide

N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide (PubChem CID 166630463) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
PubChem CID166630463
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC NameN-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1F)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H18ClFN2O2/c1-2-21(29)28(20-15-9-14-19(25)22(20)26)23(18-12-7-4-8-13-18)24(30)27-16-17-10-5-3-6-11-17/h1,3-15,23H,16H2,(H,27,30)
InChIKeyBRMOKSKTBAVMCI-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630014
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
CID 166634044
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-ynamide
CID 166631903
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-5-yl)prop-2-ynamide
CID 166635482
N-benzyl-2-[(3-chloro-2-fluorophenyl)methylamino]acetamide
CID 115695815
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759
N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166631250
2-(diethylamino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 56538273

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide (CID 166630463) is N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(Cl)c1F)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
The InChIKey is BRMOKSKTBAVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c1-2-21(29)28(20-15-9-14-19(25)22(20)26)23(18-12-7-4-8-13-18)24(30)27-16-17-10-5-3-6-11-17/h1,3-15,23H,16H2,(H,27,30).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide has a molecular weight of 420.87 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide is sourced from PubChem (CID 166630463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).