N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide

C23H27BrClN3O4 — CID 4660624

IUPACN'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
SMILESCCCCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OCC
InChIInChI=1S/C23H27BrClN3O4/c1-3-5-11-32-23-19(24)12-16(13-20(23)31-4-2)15-26-28-22(30)10-9-21(29)27-18-8-6-7-17(25)14-18/h6-8,12-15H,3-5,9-11H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFIENUOXVURJNNE-UHFFFAOYSA-N
MW524.84 g/mol
LogP5.55
Rot. Bonds12

About N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide

N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide (PubChem CID 4660624) has the molecular formula C23H27BrClN3O4 and a molecular weight of 524.84 g/mol. Its IUPAC name is N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
PubChem CID4660624
Molecular FormulaC23H27BrClN3O4
Molecular Weight524.84 g/mol
Exact Mass523.09
IUPAC NameN'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
SMILESCCCCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OCC
InChIInChI=1S/C23H27BrClN3O4/c1-3-5-11-32-23-19(24)12-16(13-20(23)31-4-2)15-26-28-22(30)10-9-21(29)27-18-8-6-7-17(25)14-18/h6-8,12-15H,3-5,9-11H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFIENUOXVURJNNE-UHFFFAOYSA-N
XLogP5.55
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.84
LogP ≤ 55.55
H-Bond Donors ≤ 52
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

N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3901607
N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5138659
N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4654054
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5036413
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508825
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide (CID 4660624) is N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide is CCCCOc1c(Br)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OCC.
What is the InChIKey of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The InChIKey is FIENUOXVURJNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN3O4/c1-3-5-11-32-23-19(24)12-16(13-20(23)31-4-2)15-26-28-22(30)10-9-21(29)27-18-8-6-7-17(25)14-18/h6-8,12-15H,3-5,9-11H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide has a molecular weight of 524.84 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide is sourced from PubChem (CID 4660624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).