(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

C23H28N4O5 — CID 145365669

IUPAC(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
SMILESCOCC1CCc2cc3c(cc2C1NC(=O)/C(N)=C/N(N)c1ccc(OC)cc1)OCO3
InChIInChI=1S/C23H28N4O5/c1-29-12-15-4-3-14-9-20-21(32-13-31-20)10-18(14)22(15)26-23(28)19(24)11-27(25)16-5-7-17(30-2)8-6-16/h5-11,15,22H,3-4,12-13,24-25H2,1-2H3,(H,26,28)/b19-11-
InChIKeyAZAFVWTYMKPQMH-ODLFYWEKSA-N
MW440.50 g/mol
LogP1.97
Rot. Bonds7

About (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

(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 (PubChem CID 145365669) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145365669
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(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
SMILESCOCC1CCc2cc3c(cc2C1NC(=O)/C(N)=C/N(N)c1ccc(OC)cc1)OCO3
InChIInChI=1S/C23H28N4O5/c1-29-12-15-4-3-14-9-20-21(32-13-31-20)10-18(14)22(15)26-23(28)19(24)11-27(25)16-5-7-17(30-2)8-6-16/h5-11,15,22H,3-4,12-13,24-25H2,1-2H3,(H,26,28)/b19-11-
InChIKeyAZAFVWTYMKPQMH-ODLFYWEKSA-N
XLogP1.97
TPSA121.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
CID 142963218
(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
[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone
CID 71746401
[(6R,7R)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl]methanol
CID 171383652
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC1CCc2cc3c(cc2C1NC(=O)/C(N)=C/N(N)c1ccc(OC)cc1)OCO3.
What is the InChIKey of (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?
The InChIKey is AZAFVWTYMKPQMH-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-29-12-15-4-3-14-9-20-21(32-13-31-20)10-18(14)22(15)26-23(28)19(24)11-27(25)16-5-7-17(30-2)8-6-16/h5-11,15,22H,3-4,12-13,24-25H2,1-2H3,(H,26,28)/b19-11-.
What are the key properties of (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?
(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 has a molecular weight of 440.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145365669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).