N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide

C21H23BrClN3O3 — CID 3901607

IUPACN'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C21H23BrClN3O3/c1-2-3-11-29-19-8-7-15(12-18(19)22)14-24-26-21(28)10-9-20(27)25-17-6-4-5-16(23)13-17/h4-8,12-14H,2-3,9-11H2,1H3,(H,25,27)(H,26,28)
InChIKeyFQSJMXHWTSIWHV-UHFFFAOYSA-N
MW480.79 g/mol
LogP5.15
Rot. Bonds10

About N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide

N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide (PubChem CID 3901607) has the molecular formula C21H23BrClN3O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
PubChem CID3901607
Molecular FormulaC21H23BrClN3O3
Molecular Weight480.79 g/mol
Exact Mass479.06
IUPAC NameN'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C21H23BrClN3O3/c1-2-3-11-29-19-8-7-15(12-18(19)22)14-24-26-21(28)10-9-20(27)25-17-6-4-5-16(23)13-17/h4-8,12-14H,2-3,9-11H2,1H3,(H,25,27)(H,26,28)
InChIKeyFQSJMXHWTSIWHV-UHFFFAOYSA-N
XLogP5.15
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4654054
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4660624
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 3912997
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide
CID 19208111
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3984662
1-(3-chlorophenyl)-3-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]urea
CID 110533106
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
N-(3-chlorophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 3280899
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide (CID 3901607) is N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide is CCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1Br.
What is the InChIKey of N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The InChIKey is FQSJMXHWTSIWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3/c1-2-3-11-29-19-8-7-15(12-18(19)22)14-24-26-21(28)10-9-20(27)25-17-6-4-5-16(23)13-17/h4-8,12-14H,2-3,9-11H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide has a molecular weight of 480.79 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide is sourced from PubChem (CID 3901607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).