3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide

C21H16N4O4 — CID 60617200

IUPAC3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccn2)c1
InChIInChI=1S/C21H16N4O4/c26-20(12-9-15-7-10-18(11-8-15)25(28)29)23-17-5-3-4-16(14-17)21(27)24-19-6-1-2-13-22-19/h1-14H,(H,23,26)(H,22,24,27)/b12-9+
InChIKeyFTEXRTQQFPAJHR-FMIVXFBMSA-N
MW388.38 g/mol
LogP3.89
Rot. Bonds6

About 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide

3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 60617200) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
PubChem CID60617200
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccn2)c1
InChIInChI=1S/C21H16N4O4/c26-20(12-9-15-7-10-18(11-8-15)25(28)29)23-17-5-3-4-16(14-17)21(27)24-19-6-1-2-13-22-19/h1-14H,(H,23,26)(H,22,24,27)/b12-9+
InChIKeyFTEXRTQQFPAJHR-FMIVXFBMSA-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-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide
CID 76879276
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide (CID 60617200) is 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccn2)c1.
What is the InChIKey of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide?
The InChIKey is FTEXRTQQFPAJHR-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-20(12-9-15-7-10-18(11-8-15)25(28)29)23-17-5-3-4-16(14-17)21(27)24-19-6-1-2-13-22-19/h1-14H,(H,23,26)(H,22,24,27)/b12-9+.
What are the key properties of 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide?
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-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 3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 60617200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).