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

C18H17N3O4 — CID 42765986

IUPAC(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O4/c1-13-3-2-4-15(11-13)20-18(23)12-19-17(22)10-7-14-5-8-16(9-6-14)21(24)25/h2-11H,12H2,1H3,(H,19,22)(H,20,23)/b10-7+
InChIKeyRKMGHUCCNGHALY-JXMROGBWSA-N
MW339.35 g/mol
LogP2.67
Rot. Bonds6

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

(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42765986) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42765986
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O4/c1-13-3-2-4-15(11-13)20-18(23)12-19-17(22)10-7-14-5-8-16(9-6-14)21(24)25/h2-11H,12H2,1H3,(H,19,22)(H,20,23)/b10-7+
InChIKeyRKMGHUCCNGHALY-JXMROGBWSA-N
XLogP2.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
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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Related Compounds

(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide
CID 86581898
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42765986) is (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1cccc(NC(=O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is RKMGHUCCNGHALY-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-13-3-2-4-15(11-13)20-18(23)12-19-17(22)10-7-14-5-8-16(9-6-14)21(24)25/h2-11H,12H2,1H3,(H,19,22)(H,20,23)/b10-7+.
What are the key properties of (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 339.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42765986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).