(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

C18H16ClN3O4 — CID 2715540

IUPAC(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4/c1-21(12-17(23)20-15-8-6-14(19)7-9-15)18(24)10-5-13-3-2-4-16(11-13)22(25)26/h2-11H,12H2,1H3,(H,20,23)/b10-5+
InChIKeyCLEXVEGRJDPYRI-BJMVGYQFSA-N
MW373.80 g/mol
LogP3.36
Rot. Bonds6

About (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2715540) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2715540
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4/c1-21(12-17(23)20-15-8-6-14(19)7-9-15)18(24)10-5-13-3-2-4-16(11-13)22(25)26/h2-11H,12H2,1H3,(H,20,23)/b10-5+
InChIKeyCLEXVEGRJDPYRI-BJMVGYQFSA-N
XLogP3.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (CID 2715540) is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CLEXVEGRJDPYRI-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-21(12-17(23)20-15-8-6-14(19)7-9-15)18(24)10-5-13-3-2-4-16(11-13)22(25)26/h2-11H,12H2,1H3,(H,20,23)/b10-5+.
What are the key properties of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 373.80 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2715540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).