2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C27H29ClN2O4 — CID 19169726

IUPAC2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccccc2C(C)(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O4/c1-27(2,3)22-7-5-6-8-23(22)34-18-26(31)30-29-16-20-11-14-24(25(15-20)32-4)33-17-19-9-12-21(28)13-10-19/h5-16H,17-18H2,1-4H3,(H,30,31)/b29-16+
InChIKeyHVQJPIUELGMUJX-MUFRIFMGSA-N
MW480.99 g/mol
LogP5.75
Rot. Bonds9

About 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 19169726) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID19169726
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccccc2C(C)(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O4/c1-27(2,3)22-7-5-6-8-23(22)34-18-26(31)30-29-16-20-11-14-24(25(15-20)32-4)33-17-19-9-12-21(28)13-10-19/h5-16H,17-18H2,1-4H3,(H,30,31)/b29-16+
InChIKeyHVQJPIUELGMUJX-MUFRIFMGSA-N
XLogP5.75
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-tert-butyl-4-methylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19169677
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6023296
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 5178091
2-(2-chlorophenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190146
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3959802
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 19165700
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 6009481
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3286053
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 19169726) is 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2ccccc2C(C)(C)C)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is HVQJPIUELGMUJX-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-27(2,3)22-7-5-6-8-23(22)34-18-26(31)30-29-16-20-11-14-24(25(15-20)32-4)33-17-19-9-12-21(28)13-10-19/h5-16H,17-18H2,1-4H3,(H,30,31)/b29-16+.
What are the key properties of 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 480.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 19169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).