4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid

C28H33NO9 — CID 18659303

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
SMILESCOC1(c2ccc3c(c2)OCO3)CCC(N(C)CC2COc3ccccc3O2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29NO5.C4H4O4/c1-25(14-19-15-27-20-5-3-4-6-22(20)30-19)18-9-11-24(26-2,12-10-18)17-7-8-21-23(13-17)29-16-28-21;5-3(6)1-2-4(7)8/h3-8,13,18-19H,9-12,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOJLHEWHPRWHQRG-WLHGVMLRSA-N
MW527.57 g/mol
LogP3.68
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid

4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid (PubChem CID 18659303) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
PubChem CID18659303
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
SMILESCOC1(c2ccc3c(c2)OCO3)CCC(N(C)CC2COc3ccccc3O2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29NO5.C4H4O4/c1-25(14-19-15-27-20-5-3-4-6-22(20)30-19)18-9-11-24(26-2,12-10-18)17-7-8-21-23(13-17)29-16-28-21;5-3(6)1-2-4(7)8/h3-8,13,18-19H,9-12,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOJLHEWHPRWHQRG-WLHGVMLRSA-N
XLogP3.68
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpiperidin-4-amine
CID 43607109
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
(5S)-5-(1,3-benzodioxol-5-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 40792067
N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 102377841
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate
CID 67935777
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 3059400

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid (CID 18659303) is 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid is COC1(c2ccc3c(c2)OCO3)CCC(N(C)CC2COc3ccccc3O2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is OJLHEWHPRWHQRG-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H29NO5.C4H4O4/c1-25(14-19-15-27-20-5-3-4-6-22(20)30-19)18-9-11-24(26-2,12-10-18)17-7-8-21-23(13-17)29-16-28-21;5-3(6)1-2-4(7)8/h3-8,13,18-19H,9-12,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid?
4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 527.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 18659303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).