N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide

C17H14BrCl2N3O2 — CID 171980633

IUPACN-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Br)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14BrCl2N3O2/c18-12-3-1-2-4-15(12)22-16(24)7-8-17(25)23-21-10-11-5-6-13(19)14(20)9-11/h1-6,9-10H,7-8H2,(H,22,24)(H,23,25)/b21-10+
InChIKeyDYYCJQABTYEXDS-UFFVCSGVSA-N
MW443.13 g/mol
LogP4.62
Rot. Bonds6

About N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide

N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide (PubChem CID 171980633) has the molecular formula C17H14BrCl2N3O2 and a molecular weight of 443.13 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
PubChem CID171980633
Molecular FormulaC17H14BrCl2N3O2
Molecular Weight443.13 g/mol
Exact Mass440.96
IUPAC NameN-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Br)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14BrCl2N3O2/c18-12-3-1-2-4-15(12)22-16(24)7-8-17(25)23-21-10-11-5-6-13(19)14(20)9-11/h1-6,9-10H,7-8H2,(H,22,24)(H,23,25)/b21-10+
InChIKeyDYYCJQABTYEXDS-UFFVCSGVSA-N
XLogP4.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.13
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6018291
N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide
CID 136670499
N-(2-chlorophenyl)-N'-[(4-hydroxyphenyl)methylideneamino]butanediamide
CID 3591287
N-(2-bromophenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5244013
N'-[(4-bromophenyl)methylideneamino]-N-(2,5-dichlorophenyl)butanediamide
CID 3944050
N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide
CID 609050
N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 135716444
N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide
CID 3998182
N-(2-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]propanediamide
CID 3981811
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-[(3,4-dichlorophenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 4111290

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide (CID 171980633) is N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccccc1Br)N/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide?
The InChIKey is DYYCJQABTYEXDS-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H14BrCl2N3O2/c18-12-3-1-2-4-15(12)22-16(24)7-8-17(25)23-21-10-11-5-6-13(19)14(20)9-11/h1-6,9-10H,7-8H2,(H,22,24)(H,23,25)/b21-10+.
What are the key properties of N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide?
N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide has a molecular weight of 443.13 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 171980633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).