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

C20H19N3O3 — CID 3932506

IUPACN-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H19N3O3/c1-3-12-26-18-10-6-16(7-11-18)14-21-23-20(25)13-19(24)22-17-8-4-15(2)5-9-17/h1,4-11,14H,12-13H2,2H3,(H,22,24)(H,23,25)
InChIKeyTXSZRZWBRRAPIF-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.49
Rot. Bonds7

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

N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide (PubChem CID 3932506) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
PubChem CID3932506
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H19N3O3/c1-3-12-26-18-10-6-16(7-11-18)14-21-23-20(25)13-19(24)22-17-8-4-15(2)5-9-17/h1,4-11,14H,12-13H2,2H3,(H,22,24)(H,23,25)
InChIKeyTXSZRZWBRRAPIF-UHFFFAOYSA-N
XLogP2.49
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291
N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 5004330
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
N'-hydroxy-N-[(E)-(4-prop-2-ynoxyphenyl)methylideneamino]hexanediamide
CID 23760404
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
CID 23902604
N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide
CID 5189380
2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126060251
N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-phenylpropanediamide
CID 3371497
N-phenyl-N'-[(4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3990065
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8896208

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide (CID 3932506) is N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide is C#CCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The InChIKey is TXSZRZWBRRAPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-12-26-18-10-6-16(7-11-18)14-21-23-20(25)13-19(24)22-17-8-4-15(2)5-9-17/h1,4-11,14H,12-13H2,2H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide has a molecular weight of 349.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 3932506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).