N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide

C24H24N2O6 — CID 4537265

IUPACN-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C24H24N2O6/c27-22(9-5-16-4-7-18-20(12-16)31-14-29-18)26-24(10-2-1-3-11-24)23(28)25-17-6-8-19-21(13-17)32-15-30-19/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,28)(H,26,27)
InChIKeyYZMBHOUCIHJVLT-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.62
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide (PubChem CID 4537265) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
PubChem CID4537265
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C24H24N2O6/c27-22(9-5-16-4-7-18-20(12-16)31-14-29-18)26-24(10-2-1-3-11-24)23(28)25-17-6-8-19-21(13-17)32-15-30-19/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,28)(H,26,27)
InChIKeyYZMBHOUCIHJVLT-UHFFFAOYSA-N
XLogP3.62
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810
(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
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
(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 25151508
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide (CID 4537265) is N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide is O=C(C=Cc1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
The InChIKey is YZMBHOUCIHJVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c27-22(9-5-16-4-7-18-20(12-16)31-14-29-18)26-24(10-2-1-3-11-24)23(28)25-17-6-8-19-21(13-17)32-15-30-19/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,28)(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 3.62, 5 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-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 4537265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).