N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane

C39H46IN3O8 — CID 172947796

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane
SMILESCI.COc1ccc(/C=N/CC(=O)C(OC)c2ccccc2)cc1OC.COc1ccc(/C=N/N(C)C(=O)C(OC)c2ccccc2)cc1OC
InChIInChI=1S/C19H22N2O4.C19H21NO4.CH3I/c1-21(19(22)18(25-4)15-8-6-5-7-9-15)20-13-14-10-11-16(23-2)17(12-14)24-3;1-22-17-10-9-14(11-18(17)23-2)12-20-13-16(21)19(24-3)15-7-5-4-6-8-15;1-2/h5-13,18H,1-4H3;4-12,19H,13H2,1-3H3;1H3/b20-13+;20-12+;
InChIKeyIHTVMHIDNKWVGS-BGEXOQRRSA-N
MW811.71 g/mol
LogP7.01
Rot. Bonds15

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane (PubChem CID 172947796) has the molecular formula C39H46IN3O8 and a molecular weight of 811.71 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane
PubChem CID172947796
Molecular FormulaC39H46IN3O8
Molecular Weight811.71 g/mol
Exact Mass811.23
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane
SMILESCI.COc1ccc(/C=N/CC(=O)C(OC)c2ccccc2)cc1OC.COc1ccc(/C=N/N(C)C(=O)C(OC)c2ccccc2)cc1OC
InChIInChI=1S/C19H22N2O4.C19H21NO4.CH3I/c1-21(19(22)18(25-4)15-8-6-5-7-9-15)20-13-14-10-11-16(23-2)17(12-14)24-3;1-22-17-10-9-14(11-18(17)23-2)12-20-13-16(21)19(24-3)15-7-5-4-6-8-15;1-2/h5-13,18H,1-4H3;4-12,19H,13H2,1-3H3;1H3/b20-13+;20-12+;
InChIKeyIHTVMHIDNKWVGS-BGEXOQRRSA-N
XLogP7.01
TPSA117.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.71
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane
CID 172939095
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
CID 148982106
3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
CID 159848895
2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168591498
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-naphthalen-2-ylacetamide
CID 59185962
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 96885458
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 4234039
3-(3-fluoro-4-methoxyphenyl)-1-methoxy-1-phenylpropan-2-one
CID 116751347
3,4-dimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-methylbenzamide
CID 71462493
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 5047472

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane (CID 172947796) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane is CI.COc1ccc(/C=N/CC(=O)C(OC)c2ccccc2)cc1OC.COc1ccc(/C=N/N(C)C(=O)C(OC)c2ccccc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane?
The InChIKey is IHTVMHIDNKWVGS-BGEXOQRRSA-N. The full InChI is InChI=1S/C19H22N2O4.C19H21NO4.CH3I/c1-21(19(22)18(25-4)15-8-6-5-7-9-15)20-13-14-10-11-16(23-2)17(12-14)24-3;1-22-17-10-9-14(11-18(17)23-2)12-20-13-16(21)19(24-3)15-7-5-4-6-8-15;1-2/h5-13,18H,1-4H3;4-12,19H,13H2,1-3H3;1H3/b20-13+;20-12+;.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane has a molecular weight of 811.71 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane is sourced from PubChem (CID 172947796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).