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

C28H31ClN2O4 — CID 45055047

IUPAC2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCCCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1
InChIInChI=1S/C28H31ClN2O4/c1-3-5-6-21-9-14-25(15-10-21)34-20-28(32)31-30-18-23-11-16-26(27(17-23)33-4-2)35-19-22-7-12-24(29)13-8-22/h7-18H,3-6,19-20H2,1-2H3,(H,31,32)/b30-18+
InChIKeyYXCWGHJAFGBJJO-UXHLAJHPSA-N
MW495.02 g/mol
LogP6.19
Rot. Bonds13

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

2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 45055047) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
PubChem CID45055047
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCCCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1
InChIInChI=1S/C28H31ClN2O4/c1-3-5-6-21-9-14-25(15-10-21)34-20-28(32)31-30-18-23-11-16-26(27(17-23)33-4-2)35-19-22-7-12-24(29)13-8-22/h7-18H,3-6,19-20H2,1-2H3,(H,31,32)/b30-18+
InChIKeyYXCWGHJAFGBJJO-UXHLAJHPSA-N
XLogP6.19
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.19
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

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 45054791
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3286053
4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 45054795
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 3688107
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6023296
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 94847908
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
2-(4-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135606578
2-(2,5-dichlorophenoxy)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3470692
N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 3939298
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (CID 45055047) is 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is CCCCc1ccc(OCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1.
What is the InChIKey of 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The InChIKey is YXCWGHJAFGBJJO-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-3-5-6-21-9-14-25(15-10-21)34-20-28(32)31-30-18-23-11-16-26(27(17-23)33-4-2)35-19-22-7-12-24(29)13-8-22/h7-18H,3-6,19-20H2,1-2H3,(H,31,32)/b30-18+.
What are the key properties of 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 495.02 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 45055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).