N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C22H27N3O4 — CID 135625793

IUPACN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)C(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-13(2)19(21(27)24-17-6-8-18(29-5)9-7-17)22(28)25-23-12-16-10-14(3)20(26)15(4)11-16/h6-13,19,26H,1-5H3,(H,24,27)(H,25,28)/b23-12+
InChIKeyNKDSYANZDONPJL-FSJBWODESA-N
MW397.48 g/mol
LogP3.38
Rot. Bonds7

About N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 135625793) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
PubChem CID135625793
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)C(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-13(2)19(21(27)24-17-6-8-18(29-5)9-7-17)22(28)25-23-12-16-10-14(3)20(26)15(4)11-16/h6-13,19,26H,1-5H3,(H,24,27)(H,25,28)/b23-12+
InChIKeyNKDSYANZDONPJL-FSJBWODESA-N
XLogP3.38
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(4-propan-2-ylphenyl)methylideneamino]propanediamide
CID 4253817
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788584
N-(4-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylpropanediamide
CID 3459143
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3965802
N-[(3-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 4027713
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4043475
N-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5032597
N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 4309026
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 135719900
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3273860
N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide
CID 4987126
N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5134228

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 135625793) is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)C(C)C)cc1.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The InChIKey is NKDSYANZDONPJL-FSJBWODESA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(2)19(21(27)24-17-6-8-18(29-5)9-7-17)22(28)25-23-12-16-10-14(3)20(26)15(4)11-16/h6-13,19,26H,1-5H3,(H,24,27)(H,25,28)/b23-12+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 397.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 135625793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).