(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C26H30N2O5 — CID 46437256

IUPAC(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N2CC(C)CC(C)C2)cc2c1OCCO2
InChIInChI=1S/C26H30N2O5/c1-17-12-18(2)16-28(15-17)26(30)20-6-4-5-7-21(20)27-24(29)9-8-19-13-22(31-3)25-23(14-19)32-10-11-33-25/h4-9,13-14,17-18H,10-12,15-16H2,1-3H3,(H,27,29)/b9-8+
InChIKeyRZKQAALSSUOQOE-CMDGGOBGSA-N
MW450.54 g/mol
LogP4.24
Rot. Bonds5

About (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 46437256) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID46437256
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N2CC(C)CC(C)C2)cc2c1OCCO2
InChIInChI=1S/C26H30N2O5/c1-17-12-18(2)16-28(15-17)26(30)20-6-4-5-7-21(20)27-24(29)9-8-19-13-22(31-3)25-23(14-19)32-10-11-33-25/h4-9,13-14,17-18H,10-12,15-16H2,1-3H3,(H,27,29)/b9-8+
InChIKeyRZKQAALSSUOQOE-CMDGGOBGSA-N
XLogP4.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55727276
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-[2-(difluoromethylsulfanyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 36672954
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-thiophen-3-ylprop-2-enamide
CID 55677649
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685068
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 46437256) is (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N2CC(C)CC(C)C2)cc2c1OCCO2.
What is the InChIKey of (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is RZKQAALSSUOQOE-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-12-18(2)16-28(15-17)26(30)20-6-4-5-7-21(20)27-24(29)9-8-19-13-22(31-3)25-23(14-19)32-10-11-33-25/h4-9,13-14,17-18H,10-12,15-16H2,1-3H3,(H,27,29)/b9-8+.
What are the key properties of (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 450.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 46437256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).