N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide

C21H28N4O4 — CID 137129812

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
SMILESCOc1cccc(CN(C)CCN(C)CC(=O)N/N=C/c2cccc(O)c2O)c1
InChIInChI=1S/C21H28N4O4/c1-24(14-16-6-4-8-18(12-16)29-3)10-11-25(2)15-20(27)23-22-13-17-7-5-9-19(26)21(17)28/h4-9,12-13,26,28H,10-11,14-15H2,1-3H3,(H,23,27)/b22-13+
InChIKeyNPIVXJNJLVBLCK-LPYMAVHISA-N
MW400.48 g/mol
LogP1.62
Rot. Bonds10

About N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide (PubChem CID 137129812) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
PubChem CID137129812
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
SMILESCOc1cccc(CN(C)CCN(C)CC(=O)N/N=C/c2cccc(O)c2O)c1
InChIInChI=1S/C21H28N4O4/c1-24(14-16-6-4-8-18(12-16)29-3)10-11-25(2)15-20(27)23-22-13-17-7-5-9-19(26)21(17)28/h4-9,12-13,26,28H,10-11,14-15H2,1-3H3,(H,23,27)/b22-13+
InChIKeyNPIVXJNJLVBLCK-LPYMAVHISA-N
XLogP1.62
TPSA97.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide (CID 137129812) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide is COc1cccc(CN(C)CCN(C)CC(=O)N/N=C/c2cccc(O)c2O)c1.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The InChIKey is NPIVXJNJLVBLCK-LPYMAVHISA-N. The full InChI is InChI=1S/C21H28N4O4/c1-24(14-16-6-4-8-18(12-16)29-3)10-11-25(2)15-20(27)23-22-13-17-7-5-9-19(26)21(17)28/h4-9,12-13,26,28H,10-11,14-15H2,1-3H3,(H,23,27)/b22-13+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide has a molecular weight of 400.48 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide is sourced from PubChem (CID 137129812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).