N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide

C24H19ClFN3O2 — CID 166630014

IUPACN-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1F)C(C(=O)NCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C24H19ClFN3O2/c1-2-21(30)29(20-13-7-12-19(25)22(20)26)23(17-10-6-11-18(27)14-17)24(31)28-15-16-8-4-3-5-9-16/h1,3-14,23H,15,27H2,(H,28,31)
InChIKeyGGCCEMJYUSYBDK-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.09
Rot. Bonds6

About N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide

N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide (PubChem CID 166630014) has the molecular formula C24H19ClFN3O2 and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
PubChem CID166630014
Molecular FormulaC24H19ClFN3O2
Molecular Weight435.89 g/mol
Exact Mass435.11
IUPAC NameN-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1F)C(C(=O)NCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C24H19ClFN3O2/c1-2-21(30)29(20-13-7-12-19(25)22(20)26)23(17-10-6-11-18(27)14-17)24(31)28-15-16-8-4-3-5-9-16/h1,3-14,23H,15,27H2,(H,28,31)
InChIKeyGGCCEMJYUSYBDK-UHFFFAOYSA-N
XLogP4.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
The IUPAC name of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide (CID 166630014) is N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
The canonical SMILES for N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(Cl)c1F)C(C(=O)NCc1ccccc1)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
The InChIKey is GGCCEMJYUSYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O2/c1-2-21(30)29(20-13-7-12-19(25)22(20)26)23(17-10-6-11-18(27)14-17)24(31)28-15-16-8-4-3-5-9-16/h1,3-14,23H,15,27H2,(H,28,31).
What are the key properties of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide?
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide has a molecular weight of 435.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide is sourced from PubChem (CID 166630014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).