N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide

C17H17N3O3 — CID 5156637

IUPACN'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3O3/c1-23-15-9-7-14(8-10-15)19-16(21)11-17(22)20-18-12-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyDJZGJWIOTTWOAG-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.17
Rot. Bonds6

About N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide

N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide (PubChem CID 5156637) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
PubChem CID5156637
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3O3/c1-23-15-9-7-14(8-10-15)19-16(21)11-17(22)20-18-12-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyDJZGJWIOTTWOAG-UHFFFAOYSA-N
XLogP2.17
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5139780
1-(benzylideneamino)-3-(4-methoxyphenyl)urea
CID 154302769
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788584
N'-[(2-chlorophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3928053
N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291
N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832235
N-(3-methoxyphenyl)-N'-[(3-methoxyphenyl)methylideneamino]propanediamide
CID 4042396
N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-phenylpropanediamide
CID 3371497

Frequently Asked Questions

What is the IUPAC name of N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide (CID 5156637) is N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide is COc1ccc(NC(=O)CC(=O)NN=Cc2ccccc2)cc1.
What is the InChIKey of N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide?
The InChIKey is DJZGJWIOTTWOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-15-9-7-14(8-10-15)19-16(21)11-17(22)20-18-12-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide?
N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide has a molecular weight of 311.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 5156637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).