[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

C33H40N4O8 — CID 145365644

IUPAC[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
SMILESCOc1cccc(OC)c1OC.Cc1cccc(CN(N)/C=C(\N)C(=O)NC2c3cc4c(cc3CCC2COC=O)OCO4)c1
InChIInChI=1S/C24H28N4O5.C9H12O3/c1-15-3-2-4-16(7-15)10-28(26)11-20(25)24(30)27-23-18(12-31-13-29)6-5-17-8-21-22(9-19(17)23)33-14-32-21;1-10-7-5-4-6-8(11-2)9(7)12-3/h2-4,7-9,11,13,18,23H,5-6,10,12,14,25-26H2,1H3,(H,27,30);4-6H,1-3H3/b20-11-;
InChIKeyLQJPPKUQJSYEFV-FZLYBSHOSA-N
MW620.70 g/mol
LogP3.50
Rot. Bonds11

About [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

[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 (PubChem CID 145365644) has the molecular formula C33H40N4O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145365644
Molecular FormulaC33H40N4O8
Molecular Weight620.70 g/mol
Exact Mass620.28
IUPAC Name[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
SMILESCOc1cccc(OC)c1OC.Cc1cccc(CN(N)/C=C(\N)C(=O)NC2c3cc4c(cc3CCC2COC=O)OCO4)c1
InChIInChI=1S/C24H28N4O5.C9H12O3/c1-15-3-2-4-16(7-15)10-28(26)11-20(25)24(30)27-23-18(12-31-13-29)6-5-17-8-21-22(9-19(17)23)33-14-32-21;1-10-7-5-4-6-8(11-2)9(7)12-3/h2-4,7-9,11,13,18,23H,5-6,10,12,14,25-26H2,1H3,(H,27,30);4-6H,1-3H3/b20-11-;
InChIKeyLQJPPKUQJSYEFV-FZLYBSHOSA-N
XLogP3.50
TPSA156.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

[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
(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
(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-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione
CID 142248962
N-methyl-2-(3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 113095853
[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate
CID 163439289
N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethoxyphenoxy)acetamide
CID 112978494
5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate
CID 142141201
1-cyclopropyl-3-(3,4-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]urea
CID 87009003
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100535664

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cccc(OC)c1OC.Cc1cccc(CN(N)/C=C(\N)C(=O)NC2c3cc4c(cc3CCC2COC=O)OCO4)c1.
What is the InChIKey of [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?
The InChIKey is LQJPPKUQJSYEFV-FZLYBSHOSA-N. The full InChI is InChI=1S/C24H28N4O5.C9H12O3/c1-15-3-2-4-16(7-15)10-28(26)11-20(25)24(30)27-23-18(12-31-13-29)6-5-17-8-21-22(9-19(17)23)33-14-32-21;1-10-7-5-4-6-8(11-2)9(7)12-3/h2-4,7-9,11,13,18,23H,5-6,10,12,14,25-26H2,1H3,(H,27,30);4-6H,1-3H3/b20-11-;.
What are the key properties of [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?
[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 has a molecular weight of 620.70 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145365644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).