2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide

C21H16N4O4 — CID 30336273

IUPAC2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)Nc1cccnc1
InChIInChI=1S/C21H16N4O4/c26-20(11-10-15-5-3-7-17(13-15)25(28)29)24-19-9-2-1-8-18(19)21(27)23-16-6-4-12-22-14-16/h1-14H,(H,23,27)(H,24,26)/b11-10+
InChIKeyZLFWRFOGRITXNF-ZHACJKMWSA-N
MW388.38 g/mol
LogP3.89
Rot. Bonds6

About 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide

2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide (PubChem CID 30336273) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
PubChem CID30336273
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)Nc1cccnc1
InChIInChI=1S/C21H16N4O4/c26-20(11-10-15-5-3-7-17(13-15)25(28)29)24-19-9-2-1-8-18(19)21(27)23-16-6-4-12-22-14-16/h1-14H,(H,23,27)(H,24,26)/b11-10+
InChIKeyZLFWRFOGRITXNF-ZHACJKMWSA-N
XLogP3.89
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6020571
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45018806
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide (CID 30336273) is 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)Nc1cccnc1.
What is the InChIKey of 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide?
The InChIKey is ZLFWRFOGRITXNF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-20(11-10-15-5-3-7-17(13-15)25(28)29)24-19-9-2-1-8-18(19)21(27)23-16-6-4-12-22-14-16/h1-14H,(H,23,27)(H,24,26)/b11-10+.
What are the key properties of 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide?
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide has a molecular weight of 388.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 30336273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).