N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide

C16H15BrN4O2 — CID 3988560

IUPACN-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Br)cc1)NN=Cc1cccnc1
InChIInChI=1S/C16H15BrN4O2/c17-13-3-5-14(6-4-13)20-15(22)7-8-16(23)21-19-11-12-2-1-9-18-10-12/h1-6,9-11H,7-8H2,(H,20,22)(H,21,23)
InChIKeyDPBYIDJYSSSNQN-UHFFFAOYSA-N
MW375.23 g/mol
LogP2.71
Rot. Bonds6

About N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide

N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide (PubChem CID 3988560) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
PubChem CID3988560
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC NameN-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Br)cc1)NN=Cc1cccnc1
InChIInChI=1S/C16H15BrN4O2/c17-13-3-5-14(6-4-13)20-15(22)7-8-16(23)21-19-11-12-2-1-9-18-10-12/h1-6,9-11H,7-8H2,(H,20,22)(H,21,23)
InChIKeyDPBYIDJYSSSNQN-UHFFFAOYSA-N
XLogP2.71
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4039695
N-(2-chlorophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4633351
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044
N-(4-bromophenyl)-N'-[(2-hydroxyphenyl)methylideneamino]butanediamide
CID 4530785
4-(propanoylamino)-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 6875653
4-(3-methylanilino)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
CID 6898309
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide
CID 3450603
N-(4-bromophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pentanediamide
CID 136734104

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide (CID 3988560) is N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide is O=C(CCC(=O)Nc1ccc(Br)cc1)NN=Cc1cccnc1.
What is the InChIKey of N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
The InChIKey is DPBYIDJYSSSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c17-13-3-5-14(6-4-13)20-15(22)7-8-16(23)21-19-11-12-2-1-9-18-10-12/h1-6,9-11H,7-8H2,(H,20,22)(H,21,23).
What are the key properties of N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide has a molecular weight of 375.23 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide is sourced from PubChem (CID 3988560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).