N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide

C23H19N3O4 — CID 3319172

IUPACN-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H19N3O4/c27-22(15-14-18-10-4-7-13-21(18)26(29)30)25-20-12-6-5-11-19(20)23(28)24-16-17-8-2-1-3-9-17/h1-15H,16H2,(H,24,28)(H,25,27)
InChIKeyKQLXINQXVUNOTG-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.18
Rot. Bonds7

About N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide

N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide (PubChem CID 3319172) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
PubChem CID3319172
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC NameN-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H19N3O4/c27-22(15-14-18-10-4-7-13-21(18)26(29)30)25-20-12-6-5-11-19(20)23(28)24-16-17-8-2-1-3-9-17/h1-15H,16H2,(H,24,28)(H,25,27)
InChIKeyKQLXINQXVUNOTG-UHFFFAOYSA-N
XLogP4.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.18
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

2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
(E)-3-(2-nitrophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 26881562
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]-N-(2-phenylethyl)benzamide
CID 6233444
5-methoxy-N-methyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 72684550
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide?
The IUPAC name of N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide (CID 3319172) is N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide?
The canonical SMILES for N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide is O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide?
The InChIKey is KQLXINQXVUNOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-22(15-14-18-10-4-7-13-21(18)26(29)30)25-20-12-6-5-11-19(20)23(28)24-16-17-8-2-1-3-9-17/h1-15H,16H2,(H,24,28)(H,25,27).
What are the key properties of N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide?
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide has a molecular weight of 401.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide is sourced from PubChem (CID 3319172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).