N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide

C20H20ClN3O4 — CID 4780869

IUPACN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c1-2-23(14-19(25)22-13-16-6-9-17(21)10-7-16)20(26)11-8-15-4-3-5-18(12-15)24(27)28/h3-12H,2,13-14H2,1H3,(H,22,25)
InChIKeyLPPKAAMCIFNOQG-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.43
Rot. Bonds8

About N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4780869) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4780869
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c1-2-23(14-19(25)22-13-16-6-9-17(21)10-7-16)20(26)11-8-15-4-3-5-18(12-15)24(27)28/h3-12H,2,13-14H2,1H3,(H,22,25)
InChIKeyLPPKAAMCIFNOQG-UHFFFAOYSA-N
XLogP3.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 9116101
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 16563281
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290972
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18198226
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide (CID 4780869) is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is LPPKAAMCIFNOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-2-23(14-19(25)22-13-16-6-9-17(21)10-7-16)20(26)11-8-15-4-3-5-18(12-15)24(27)28/h3-12H,2,13-14H2,1H3,(H,22,25).
What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide?
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 401.85 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4780869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).