N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide

C14H18BrN3O2 — CID 92652581

IUPACN-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide
SMILESC/C(=N/NC(=O)CC(=O)Nc1ccccc1Br)C(C)C
InChIInChI=1S/C14H18BrN3O2/c1-9(2)10(3)17-18-14(20)8-13(19)16-12-7-5-4-6-11(12)15/h4-7,9H,8H2,1-3H3,(H,16,19)(H,18,20)/b17-10-
InChIKeyIIKYBPPAGNNMNE-YVLHZVERSA-N
MW340.22 g/mol
LogP2.93
Rot. Bonds5

About N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide

N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide (PubChem CID 92652581) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide
PubChem CID92652581
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide
SMILESC/C(=N/NC(=O)CC(=O)Nc1ccccc1Br)C(C)C
InChIInChI=1S/C14H18BrN3O2/c1-9(2)10(3)17-18-14(20)8-13(19)16-12-7-5-4-6-11(12)15/h4-7,9H,8H2,1-3H3,(H,16,19)(H,18,20)/b17-10-
InChIKeyIIKYBPPAGNNMNE-YVLHZVERSA-N
XLogP2.93
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide (CID 92652581) is N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide is C/C(=N/NC(=O)CC(=O)Nc1ccccc1Br)C(C)C.
What is the InChIKey of N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide?
The InChIKey is IIKYBPPAGNNMNE-YVLHZVERSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-9(2)10(3)17-18-14(20)8-13(19)16-12-7-5-4-6-11(12)15/h4-7,9H,8H2,1-3H3,(H,16,19)(H,18,20)/b17-10-.
What are the key properties of N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide?
N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide has a molecular weight of 340.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide is sourced from PubChem (CID 92652581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).