(3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide

C20H23ClN4O3 — CID 78766800

IUPAC(3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide
SMILESCC(C)c1ccc(NC(=O)CO/N=C(/N)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13(2)14-7-9-15(10-8-14)23-20(27)12-28-25-18(22)11-19(26)24-17-6-4-3-5-16(17)21/h3-10,13H,11-12H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyHEDIZGKJWSOTEQ-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.72
Rot. Bonds8

About (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide

(3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide (PubChem CID 78766800) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide.

Molecular Properties

Compound Name(3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide
PubChem CID78766800
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide
SMILESCC(C)c1ccc(NC(=O)CO/N=C(/N)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13(2)14-7-9-15(10-8-14)23-20(27)12-28-25-18(22)11-19(26)24-17-6-4-3-5-16(17)21/h3-10,13H,11-12H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyHEDIZGKJWSOTEQ-UHFFFAOYSA-N
XLogP3.72
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-chlorophenyl)-3-[2-(4-ethylanilino)-2-oxoethoxy]iminopropanamide
CID 78766823
3-amino-N-(2-chlorophenyl)-3-[2-(3-fluoroanilino)-2-oxoethoxy]iminopropanamide
CID 78766839
(3E)-3-amino-N-(2-chlorophenyl)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]iminopropanamide
CID 78766801
(3E)-3-amino-N-(2-chlorophenyl)-3-[(3,5-dimethylphenyl)methoxyimino]propanamide
CID 78834897
3-amino-N-(2-chlorophenyl)-3-(2-phenoxyethoxyimino)propanamide
CID 78766902
(3E)-3-amino-N-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxyiminopropanamide
CID 78820528
(3E)-3-amino-N-(2-chlorophenyl)-3-[2-(2,6-dimethylphenoxy)ethoxyimino]propanamide
CID 78766912
3-amino-3-[(2-chloro-6-fluorophenyl)methoxyimino]-N-(2-chlorophenyl)propanamide
CID 78766790
3-amino-N-(2-chlorophenyl)-3-[(2,5-dimethylphenyl)methoxyimino]propanamide
CID 78766910
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(2-chlorophenoxy)acetate
CID 2105203
2-[[amino-[4-(dimethylamino)phenyl]methylidene]amino]oxy-N-(2-chlorophenyl)acetamide
CID 103598223
4-[[2-[(E)-[1-amino-2-(2-chlorophenyl)ethylidene]amino]oxyacetyl]amino]-N,N-dimethylbenzamide
CID 60603599

Frequently Asked Questions

What is the IUPAC name of (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide?
The IUPAC name of (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide (CID 78766800) is (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide.
What is the SMILES notation for (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide?
The canonical SMILES for (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide is CC(C)c1ccc(NC(=O)CO/N=C(/N)CC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide?
The InChIKey is HEDIZGKJWSOTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13(2)14-7-9-15(10-8-14)23-20(27)12-28-25-18(22)11-19(26)24-17-6-4-3-5-16(17)21/h3-10,13H,11-12H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26).
What are the key properties of (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide?
(3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide has a molecular weight of 402.88 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-amino-N-(2-chlorophenyl)-3-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]iminopropanamide is sourced from PubChem (CID 78766800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).