(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide

C23H28N4O6 — CID 145365692

IUPAC(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
SMILESCOCC1CCc2cc3c(cc2C1NC(=O)/C(N)=C/N(N)c1ccc(OC)c(O)c1)OCO3
InChIInChI=1S/C23H28N4O6/c1-30-11-14-4-3-13-7-20-21(33-12-32-20)9-16(13)22(14)26-23(29)17(24)10-27(25)15-5-6-19(31-2)18(28)8-15/h5-10,14,22,28H,3-4,11-12,24-25H2,1-2H3,(H,26,29)/b17-10-
InChIKeyWJLPEOAQXZTRFR-YVLHZVERSA-N
MW456.50 g/mol
LogP1.68
Rot. Bonds7

About (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide

(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide (PubChem CID 145365692) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
PubChem CID145365692
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
SMILESCOCC1CCc2cc3c(cc2C1NC(=O)/C(N)=C/N(N)c1ccc(OC)c(O)c1)OCO3
InChIInChI=1S/C23H28N4O6/c1-30-11-14-4-3-13-7-20-21(33-12-32-20)9-16(13)22(14)26-23(29)17(24)10-27(25)15-5-6-19(31-2)18(28)8-15/h5-10,14,22,28H,3-4,11-12,24-25H2,1-2H3,(H,26,29)/b17-10-
InChIKeyWJLPEOAQXZTRFR-YVLHZVERSA-N
XLogP1.68
TPSA141.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-(N-amino-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
CID 145365669
[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
CID 145365657
[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
CID 145365682
[5-[[(Z)-2-amino-3-[amino-[(3-methylphenyl)methyl]amino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
CID 145365644
5-[[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]-2-methoxyphenol
CID 163008475
(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 139438477
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 101241675
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
CID 142963218
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
2-chloro-N-[2-(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 23361149
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide (CID 145365692) is (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide is COCC1CCc2cc3c(cc2C1NC(=O)/C(N)=C/N(N)c1ccc(OC)c(O)c1)OCO3.
What is the InChIKey of (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide?
The InChIKey is WJLPEOAQXZTRFR-YVLHZVERSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-30-11-14-4-3-13-7-20-21(33-12-32-20)9-16(13)22(14)26-23(29)17(24)10-27(25)15-5-6-19(31-2)18(28)8-15/h5-10,14,22,28H,3-4,11-12,24-25H2,1-2H3,(H,26,29)/b17-10-.
What are the key properties of (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide?
(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide has a molecular weight of 456.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide is sourced from PubChem (CID 145365692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).