(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C21H23N3O5 — CID 9069589

IUPAC(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCN(C)Cc1ccccc1CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H23N3O5/c1-23(2)12-17-6-4-3-5-16(17)11-22-20(25)8-7-15-9-19(24(26)27)10-18-13-28-14-29-21(15)18/h3-10H,11-14H2,1-2H3,(H,22,25)/b8-7+
InChIKeyQYUGRKUDBLQBCT-BQYQJAHWSA-N
MW397.43 g/mol
LogP2.85
Rot. Bonds7

About (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 9069589) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID9069589
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCN(C)Cc1ccccc1CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H23N3O5/c1-23(2)12-17-6-4-3-5-16(17)11-22-20(25)8-7-15-9-19(24(26)27)10-18-13-28-14-29-21(15)18/h3-10H,11-14H2,1-2H3,(H,22,25)/b8-7+
InChIKeyQYUGRKUDBLQBCT-BQYQJAHWSA-N
XLogP2.85
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 9069589) is (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CN(C)Cc1ccccc1CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is QYUGRKUDBLQBCT-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-23(2)12-17-6-4-3-5-16(17)11-22-20(25)8-7-15-9-19(24(26)27)10-18-13-28-14-29-21(15)18/h3-10H,11-14H2,1-2H3,(H,22,25)/b8-7+.
What are the key properties of (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 397.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 9069589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).