2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen

C23H35N3O5 — CID 143939286

IUPAC2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
SMILESCC.COc1cc(/C=N/NC(=O)C(OC)c2ccc(N(C)C)cc2)cc(OC)c1OC.[H][H]
InChIInChI=1S/C21H27N3O5.C2H6.H2/c1-24(2)16-9-7-15(8-10-16)19(28-5)21(25)23-22-13-14-11-17(26-3)20(29-6)18(12-14)27-4;1-2;/h7-13,19H,1-6H3,(H,23,25);1-2H3;1H/b22-13+;;
InChIKeyPPQSIPRSYAHINI-AFOQGCOTSA-N
MW433.55 g/mol
LogP3.89
Rot. Bonds9

About 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen

2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen (PubChem CID 143939286) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
PubChem CID143939286
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
SMILESCC.COc1cc(/C=N/NC(=O)C(OC)c2ccc(N(C)C)cc2)cc(OC)c1OC.[H][H]
InChIInChI=1S/C21H27N3O5.C2H6.H2/c1-24(2)16-9-7-15(8-10-16)19(28-5)21(25)23-22-13-14-11-17(26-3)20(29-6)18(12-14)27-4;1-2;/h7-13,19H,1-6H3,(H,23,25);1-2H3;1H/b22-13+;;
InChIKeyPPQSIPRSYAHINI-AFOQGCOTSA-N
XLogP3.89
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
CID 59185959
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
2-methoxy-2-quinolin-5-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68555578
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-naphthalen-2-ylacetamide
CID 59185962
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
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
(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5431240
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 41009806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen (CID 143939286) is 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen is CC.COc1cc(/C=N/NC(=O)C(OC)c2ccc(N(C)C)cc2)cc(OC)c1OC.[H][H].
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen?
The InChIKey is PPQSIPRSYAHINI-AFOQGCOTSA-N. The full InChI is InChI=1S/C21H27N3O5.C2H6.H2/c1-24(2)16-9-7-15(8-10-16)19(28-5)21(25)23-22-13-14-11-17(26-3)20(29-6)18(12-14)27-4;1-2;/h7-13,19H,1-6H3,(H,23,25);1-2H3;1H/b22-13+;;.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen?
2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen has a molecular weight of 433.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen is sourced from PubChem (CID 143939286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).