4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide

C28H32N2O5 — CID 2368223

IUPAC4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1ccc(COc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C28H32N2O5/c1-18(2)23-12-7-19(3)13-25(23)35-17-20-8-10-21(11-9-20)28(31)30-29-16-22-14-26(33-5)27(34-6)15-24(22)32-4/h7-16,18H,17H2,1-6H3,(H,30,31)
InChIKeyJMRSQAJYYJUIRM-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.49
Rot. Bonds10

About 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 2368223) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID2368223
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1ccc(COc2cc(C)ccc2C(C)C)cc1
InChIInChI=1S/C28H32N2O5/c1-18(2)23-12-7-19(3)13-25(23)35-17-20-8-10-21(11-9-20)28(31)30-29-16-22-14-26(33-5)27(34-6)15-24(22)32-4/h7-16,18H,17H2,1-6H3,(H,30,31)
InChIKeyJMRSQAJYYJUIRM-UHFFFAOYSA-N
XLogP5.49
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 135576961
N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2429201
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 6112531
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4182018
4-phenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3501852
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2370159
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 54784589
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 2368223) is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(OC)c(OC)cc1C=NNC(=O)c1ccc(COc2cc(C)ccc2C(C)C)cc1.
What is the InChIKey of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is JMRSQAJYYJUIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18(2)23-12-7-19(3)13-25(23)35-17-20-8-10-21(11-9-20)28(31)30-29-16-22-14-26(33-5)27(34-6)15-24(22)32-4/h7-16,18H,17H2,1-6H3,(H,30,31).
What are the key properties of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 476.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 2368223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).