N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide

C20H19N3O4 — CID 3979291

IUPACN-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H19N3O4/c1-3-12-27-18-8-4-15(5-9-18)14-21-23-20(25)13-19(24)22-16-6-10-17(26-2)11-7-16/h1,4-11,14H,12-13H2,2H3,(H,22,24)(H,23,25)
InChIKeyVQIOFHMHIDFGKU-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.19
Rot. Bonds8

About N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide

N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide (PubChem CID 3979291) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
PubChem CID3979291
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H19N3O4/c1-3-12-27-18-8-4-15(5-9-18)14-21-23-20(25)13-19(24)22-16-6-10-17(26-2)11-7-16/h1,4-11,14H,12-13H2,2H3,(H,22,24)(H,23,25)
InChIKeyVQIOFHMHIDFGKU-UHFFFAOYSA-N
XLogP2.19
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 5004330
N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
CID 5156637
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide
CID 5014955
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N'-hydroxy-N-[(E)-(4-prop-2-ynoxyphenyl)methylideneamino]hexanediamide
CID 23760404
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
CID 23902604
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788584
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide (CID 3979291) is N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide is C#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The InChIKey is VQIOFHMHIDFGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-3-12-27-18-8-4-15(5-9-18)14-21-23-20(25)13-19(24)22-16-6-10-17(26-2)11-7-16/h1,4-11,14H,12-13H2,2H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide has a molecular weight of 365.39 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 3979291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).