4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide

C27H29ClN2O4 — CID 45054795

IUPAC4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1
InChIInChI=1S/C27H29ClN2O4/c1-3-5-16-33-24-13-9-22(10-14-24)27(31)30-29-18-21-8-15-25(26(17-21)32-4-2)34-19-20-6-11-23(28)12-7-20/h6-15,17-18H,3-5,16,19H2,1-2H3,(H,30,31)/b29-18+
InChIKeyLLBGAWDOUYTIAK-RDRPBHBLSA-N
MW480.99 g/mol
LogP6.26
Rot. Bonds12

About 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide

4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 45054795) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
PubChem CID45054795
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1
InChIInChI=1S/C27H29ClN2O4/c1-3-5-16-33-24-13-9-22(10-14-24)27(31)30-29-18-21-8-15-25(26(17-21)32-4-2)34-19-20-6-11-23(28)12-7-20/h6-15,17-18H,3-5,16,19H2,1-2H3,(H,30,31)/b29-18+
InChIKeyLLBGAWDOUYTIAK-RDRPBHBLSA-N
XLogP6.26
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659154
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
4-ethoxy-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29148864
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126319422
2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 45055047
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide (CID 45054795) is 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide is CCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1.
What is the InChIKey of 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is LLBGAWDOUYTIAK-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-3-5-16-33-24-13-9-22(10-14-24)27(31)30-29-18-21-8-15-25(26(17-21)32-4-2)34-19-20-6-11-23(28)12-7-20/h6-15,17-18H,3-5,16,19H2,1-2H3,(H,30,31)/b29-18+.
What are the key properties of 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 480.99 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 45054795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).