1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide

C25H26N2O6 — CID 12005357

IUPAC1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C25H26N2O6/c28-23(9-5-17-4-7-20-21(14-17)33-16-32-20)27-25(10-2-1-3-11-25)24(29)26-18-6-8-19-22(15-18)31-13-12-30-19/h4-9,14-15H,1-3,10-13,16H2,(H,26,29)(H,27,28)/b9-5-
InChIKeyLPLHJOLENPMRAE-UITAMQMPSA-N
MW450.49 g/mol
LogP3.66
Rot. Bonds5

About 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide

1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide (PubChem CID 12005357) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
PubChem CID12005357
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C25H26N2O6/c28-23(9-5-17-4-7-20-21(14-17)33-16-32-20)27-25(10-2-1-3-11-25)24(29)26-18-6-8-19-22(15-18)31-13-12-30-19/h4-9,14-15H,1-3,10-13,16H2,(H,26,29)(H,27,28)/b9-5-
InChIKeyLPLHJOLENPMRAE-UITAMQMPSA-N
XLogP3.66
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide
CID 92653611
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 3575801
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide (CID 12005357) is 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide is O=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1.
What is the InChIKey of 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
The InChIKey is LPLHJOLENPMRAE-UITAMQMPSA-N. The full InChI is InChI=1S/C25H26N2O6/c28-23(9-5-17-4-7-20-21(14-17)33-16-32-20)27-25(10-2-1-3-11-25)24(29)26-18-6-8-19-22(15-18)31-13-12-30-19/h4-9,14-15H,1-3,10-13,16H2,(H,26,29)(H,27,28)/b9-5-.
What are the key properties of 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide?
1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 12005357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).