N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide

C24H21ClFN3O2 — CID 172709697

IUPACN-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C24H21ClFN3O2/c1-16(26)24(31)29(21-9-5-8-19(25)14-21)22(18-10-12-20(27)13-11-18)23(30)28-15-17-6-3-2-4-7-17/h2-14,22H,1,15,27H2,(H,28,30)
InChIKeyFBRJXLZDWWMQNN-UHFFFAOYSA-N
MW437.90 g/mol
LogP4.80
Rot. Bonds7

About N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide

N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide (PubChem CID 172709697) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide
PubChem CID172709697
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC NameN-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C24H21ClFN3O2/c1-16(26)24(31)29(21-9-5-8-19(25)14-21)22(18-10-12-20(27)13-11-18)23(30)28-15-17-6-3-2-4-7-17/h2-14,22H,1,15,27H2,(H,28,30)
InChIKeyFBRJXLZDWWMQNN-UHFFFAOYSA-N
XLogP4.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-2-fluorophenyl)prop-2-ynamide
CID 166630014
N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166631250
N-[(4-aminophenyl)methyl]-2-(3-chlorophenyl)acetamide
CID 62503389
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671
N-benzyl-2,2-bis(4-chlorophenyl)acetamide
CID 1144143
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308581
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide?
The IUPAC name of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide (CID 172709697) is N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide?
The canonical SMILES for N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide is C=C(F)C(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide?
The InChIKey is FBRJXLZDWWMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c1-16(26)24(31)29(21-9-5-8-19(25)14-21)22(18-10-12-20(27)13-11-18)23(30)28-15-17-6-3-2-4-7-17/h2-14,22H,1,15,27H2,(H,28,30).
What are the key properties of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide?
N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide has a molecular weight of 437.90 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide is sourced from PubChem (CID 172709697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).