N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide

C19H19N3O4 — CID 60555743

IUPACN-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O4/c1-2-20-19(24)16-5-3-4-15(12-16)13-21-18(23)11-8-14-6-9-17(10-7-14)22(25)26/h3-12H,2,13H2,1H3,(H,20,24)(H,21,23)/b11-8+
InChIKeyJZLCTBPOKKZNQN-DHZHZOJOSA-N
MW353.38 g/mol
LogP2.67
Rot. Bonds7

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

N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 60555743) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID60555743
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC NameN-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O4/c1-2-20-19(24)16-5-3-4-15(12-16)13-21-18(23)11-8-14-6-9-17(10-7-14)22(25)26/h3-12H,2,13H2,1H3,(H,20,24)(H,21,23)/b11-8+
InChIKeyJZLCTBPOKKZNQN-DHZHZOJOSA-N
XLogP2.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
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

4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
CID 55770244
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 60555743) is N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is JZLCTBPOKKZNQN-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-20-19(24)16-5-3-4-15(12-16)13-21-18(23)11-8-14-6-9-17(10-7-14)22(25)26/h3-12H,2,13H2,1H3,(H,20,24)(H,21,23)/b11-8+.
What are the key properties of N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 353.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 60555743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).