N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide

C17H15BrN4O4 — CID 4252330

IUPACN'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
SMILESO=C(CC(=O)NN=Cc1cc2c(cc1Br)OCO2)NCc1cccnc1
InChIInChI=1S/C17H15BrN4O4/c18-13-5-15-14(25-10-26-15)4-12(13)9-21-22-17(24)6-16(23)20-8-11-2-1-3-19-7-11/h1-5,7,9H,6,8,10H2,(H,20,23)(H,22,24)
InChIKeyQZXSXVXSCUBWRI-UHFFFAOYSA-N
MW419.24 g/mol
LogP1.73
Rot. Bonds6

About N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide

N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide (PubChem CID 4252330) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
PubChem CID4252330
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC NameN'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
SMILESO=C(CC(=O)NN=Cc1cc2c(cc1Br)OCO2)NCc1cccnc1
InChIInChI=1S/C17H15BrN4O4/c18-13-5-15-14(25-10-26-15)4-12(13)9-21-22-17(24)6-16(23)20-8-11-2-1-3-19-7-11/h1-5,7,9H,6,8,10H2,(H,20,23)(H,22,24)
InChIKeyQZXSXVXSCUBWRI-UHFFFAOYSA-N
XLogP1.73
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 126002051
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 6048916
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 94837380
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999581
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 3674967

Frequently Asked Questions

What is the IUPAC name of N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide (CID 4252330) is N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide is O=C(CC(=O)NN=Cc1cc2c(cc1Br)OCO2)NCc1cccnc1.
What is the InChIKey of N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is QZXSXVXSCUBWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c18-13-5-15-14(25-10-26-15)4-12(13)9-21-22-17(24)6-16(23)20-8-11-2-1-3-19-7-11/h1-5,7,9H,6,8,10H2,(H,20,23)(H,22,24).
What are the key properties of N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide?
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 419.24 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 4252330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).