N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide

C23H18ClN3O3 — CID 4612998

IUPACN-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
SMILESC#CCOc1ccc2ccccc2c1C=NNC(=O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H18ClN3O3/c1-2-13-30-21-12-11-16-7-3-4-8-17(16)18(21)15-25-27-23(29)14-22(28)26-20-10-6-5-9-19(20)24/h1,3-12,15H,13-14H2,(H,26,28)(H,27,29)
InChIKeyYFVBETNYIYREPU-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.98
Rot. Bonds7

About N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide

N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide (PubChem CID 4612998) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
PubChem CID4612998
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC NameN-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
SMILESC#CCOc1ccc2ccccc2c1C=NNC(=O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H18ClN3O3/c1-2-13-30-21-12-11-16-7-3-4-8-17(16)18(21)15-25-27-23(29)14-22(28)26-20-10-6-5-9-19(20)24/h1,3-12,15H,13-14H2,(H,26,28)(H,27,29)
InChIKeyYFVBETNYIYREPU-UHFFFAOYSA-N
XLogP3.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.98
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-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5040927
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3990640
N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5021549
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126234888
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]acetamide
CID 126371483
N-phenyl-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 3675600
2-phenylmethoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 19657881
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4988775
2-chloro-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 9016239
2-hydroxy-4-methoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126397384

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide (CID 4612998) is N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide is C#CCOc1ccc2ccccc2c1C=NNC(=O)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide?
The InChIKey is YFVBETNYIYREPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-2-13-30-21-12-11-16-7-3-4-8-17(16)18(21)15-25-27-23(29)14-22(28)26-20-10-6-5-9-19(20)24/h1,3-12,15H,13-14H2,(H,26,28)(H,27,29).
What are the key properties of N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide?
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide has a molecular weight of 419.87 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide is sourced from PubChem (CID 4612998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).