N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide

C21H27BrN4O3 — CID 137129820

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
SMILESCOc1cccc(CN(C)CCN(C)CC(=O)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C21H27BrN4O3/c1-25(14-16-5-4-6-19(11-16)29-3)9-10-26(2)15-21(28)24-23-13-17-12-18(22)7-8-20(17)27/h4-8,11-13,27H,9-10,14-15H2,1-3H3,(H,24,28)/b23-13+
InChIKeyUKSGBHWLTHMNDG-YDZHTSKRSA-N
MW463.38 g/mol
LogP2.68
Rot. Bonds10

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide (PubChem CID 137129820) has the molecular formula C21H27BrN4O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
PubChem CID137129820
Molecular FormulaC21H27BrN4O3
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
SMILESCOc1cccc(CN(C)CCN(C)CC(=O)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C21H27BrN4O3/c1-25(14-16-5-4-6-19(11-16)29-3)9-10-26(2)15-21(28)24-23-13-17-12-18(22)7-8-20(17)27/h4-8,11-13,27H,9-10,14-15H2,1-3H3,(H,24,28)/b23-13+
InChIKeyUKSGBHWLTHMNDG-YDZHTSKRSA-N
XLogP2.68
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide (CID 137129820) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide is COc1cccc(CN(C)CCN(C)CC(=O)N/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The InChIKey is UKSGBHWLTHMNDG-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H27BrN4O3/c1-25(14-16-5-4-6-19(11-16)29-3)9-10-26(2)15-21(28)24-23-13-17-12-18(22)7-8-20(17)27/h4-8,11-13,27H,9-10,14-15H2,1-3H3,(H,24,28)/b23-13+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide has a molecular weight of 463.38 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide is sourced from PubChem (CID 137129820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).