N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide

C24H18ClN3O6 — CID 16551611

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18ClN3O6/c25-18-8-5-15(11-20(18)28(31)32)7-10-23(29)27-19-4-2-1-3-17(19)24(30)26-13-16-6-9-21-22(12-16)34-14-33-21/h1-12H,13-14H2,(H,26,30)(H,27,29)/b10-7+
InChIKeyFYLNEMJUQDQTNV-JXMROGBWSA-N
MW479.88 g/mol
LogP4.56
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 16551611) has the molecular formula C24H18ClN3O6 and a molecular weight of 479.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID16551611
Molecular FormulaC24H18ClN3O6
Molecular Weight479.88 g/mol
Exact Mass479.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18ClN3O6/c25-18-8-5-15(11-20(18)28(31)32)7-10-23(29)27-19-4-2-1-3-17(19)24(30)26-13-16-6-9-21-22(12-16)34-14-33-21/h1-12H,13-14H2,(H,26,30)(H,27,29)/b10-7+
InChIKeyFYLNEMJUQDQTNV-JXMROGBWSA-N
XLogP4.56
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 8934605
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-chloro-5-nitrophenyl)prop-2-enamide
CID 873639
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-nitrophenyl)prop-2-enamide
CID 19168176
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
CID 22360863
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133623
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 16551611) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is FYLNEMJUQDQTNV-JXMROGBWSA-N. The full InChI is InChI=1S/C24H18ClN3O6/c25-18-8-5-15(11-20(18)28(31)32)7-10-23(29)27-19-4-2-1-3-17(19)24(30)26-13-16-6-9-21-22(12-16)34-14-33-21/h1-12H,13-14H2,(H,26,30)(H,27,29)/b10-7+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 479.88 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 16551611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).