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

C38H45IN4O8 — CID 172939095

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane
SMILESCI.COc1ccc(/C=N/N(C)C(=O)C(OC)c2ccccc2)cc1OC.COc1ccc(/C=N/NC(=O)C(OC)c2ccccc2)cc1OC
InChIInChI=1S/C19H22N2O4.C18H20N2O4.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;1-22-15-10-9-13(11-16(15)23-2)12-19-20-18(21)17(24-3)14-7-5-4-6-8-14;1-2/h5-13,18H,1-4H3;4-12,17H,1-3H3,(H,20,21);1H3/b20-13+;19-12+;
InChIKeyAXCHKADAPCDUEO-RQKJLNIFSA-N
MW812.70 g/mol
LogP6.48
Rot. Bonds14

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane (PubChem CID 172939095) has the molecular formula C38H45IN4O8 and a molecular weight of 812.70 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane
PubChem CID172939095
Molecular FormulaC38H45IN4O8
Molecular Weight812.70 g/mol
Exact Mass812.23
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane
SMILESCI.COc1ccc(/C=N/N(C)C(=O)C(OC)c2ccccc2)cc1OC.COc1ccc(/C=N/NC(=O)C(OC)c2ccccc2)cc1OC
InChIInChI=1S/C19H22N2O4.C18H20N2O4.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;1-22-15-10-9-13(11-16(15)23-2)12-19-20-18(21)17(24-3)14-7-5-4-6-8-14;1-2/h5-13,18H,1-4H3;4-12,17H,1-3H3,(H,20,21);1H3/b20-13+;19-12+;
InChIKeyAXCHKADAPCDUEO-RQKJLNIFSA-N
XLogP6.48
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.70
LogP ≤ 56.48
H-Bond Donors ≤ 51
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-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
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
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-naphthalen-2-ylacetamide
CID 59185962
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 135537540
(2S)-2-methoxy-N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenylacetamide
CID 5410616
2-methoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 5334215
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 5414429
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 4234039
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462683
N-[(E)-benzylideneamino]-2-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 20843507

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane?
The IUPAC name of 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) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane is CI.COc1ccc(/C=N/N(C)C(=O)C(OC)c2ccccc2)cc1OC.COc1ccc(/C=N/NC(=O)C(OC)c2ccccc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane?
The InChIKey is AXCHKADAPCDUEO-RQKJLNIFSA-N. The full InChI is InChI=1S/C19H22N2O4.C18H20N2O4.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;1-22-15-10-9-13(11-16(15)23-2)12-19-20-18(21)17(24-3)14-7-5-4-6-8-14;1-2/h5-13,18H,1-4H3;4-12,17H,1-3H3,(H,20,21);1H3/b20-13+;19-12+;.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane has a molecular weight of 812.70 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 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;N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide;iodomethane is sourced from PubChem (CID 172939095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).