2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide

C19H19N3O4 — CID 17189316

IUPAC2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O4/c1-13(2)19(24)21-16-5-3-4-15(12-16)20-18(23)11-8-14-6-9-17(10-7-14)22(25)26/h3-13H,1-2H3,(H,20,23)(H,21,24)/b11-8+
InChIKeyNCSALEBZVXFLRB-DHZHZOJOSA-N
MW353.38 g/mol
LogP3.84
Rot. Bonds6

About 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide

2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide (PubChem CID 17189316) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
PubChem CID17189316
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O4/c1-13(2)19(24)21-16-5-3-4-15(12-16)20-18(23)11-8-14-6-9-17(10-7-14)22(25)26/h3-13H,1-2H3,(H,20,23)(H,21,24)/b11-8+
InChIKeyNCSALEBZVXFLRB-DHZHZOJOSA-N
XLogP3.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.84
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-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-N-[3-(2-methylpropoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186957
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide (CID 17189316) is 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide is CC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
The InChIKey is NCSALEBZVXFLRB-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13(2)19(24)21-16-5-3-4-15(12-16)20-18(23)11-8-14-6-9-17(10-7-14)22(25)26/h3-13H,1-2H3,(H,20,23)(H,21,24)/b11-8+.
What are the key properties of 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide?
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide has a molecular weight of 353.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide is sourced from PubChem (CID 17189316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).