N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide

C23H32N4O3 — CID 137129829

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide
SMILESCC(C)c1ccc(CN(C)CCN(C)CC(=O)N/N=C/c2cccc(O)c2O)cc1
InChIInChI=1S/C23H32N4O3/c1-17(2)19-10-8-18(9-11-19)15-26(3)12-13-27(4)16-22(29)25-24-14-20-6-5-7-21(28)23(20)30/h5-11,14,17,28,30H,12-13,15-16H2,1-4H3,(H,25,29)/b24-14+
InChIKeyFTGKQGGMXHSTBY-ZVHZXABRSA-N
MW412.53 g/mol
LogP2.74
Rot. Bonds10

About N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide (PubChem CID 137129829) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide
PubChem CID137129829
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide
SMILESCC(C)c1ccc(CN(C)CCN(C)CC(=O)N/N=C/c2cccc(O)c2O)cc1
InChIInChI=1S/C23H32N4O3/c1-17(2)19-10-8-18(9-11-19)15-26(3)12-13-27(4)16-22(29)25-24-14-20-6-5-7-21(28)23(20)30/h5-11,14,17,28,30H,12-13,15-16H2,1-4H3,(H,25,29)/b24-14+
InChIKeyFTGKQGGMXHSTBY-ZVHZXABRSA-N
XLogP2.74
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide (CID 137129829) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide is CC(C)c1ccc(CN(C)CCN(C)CC(=O)N/N=C/c2cccc(O)c2O)cc1.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
The InChIKey is FTGKQGGMXHSTBY-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-17(2)19-10-8-18(9-11-19)15-26(3)12-13-27(4)16-22(29)25-24-14-20-6-5-7-21(28)23(20)30/h5-11,14,17,28,30H,12-13,15-16H2,1-4H3,(H,25,29)/b24-14+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide has a molecular weight of 412.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide is sourced from PubChem (CID 137129829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).