N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide

C25H23N3O3 — CID 5021549

IUPACN-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESC#CCOc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H23N3O3/c1-3-16-31-23-13-10-19-6-4-5-7-21(19)22(23)17-26-28-25(30)15-14-24(29)27-20-11-8-18(2)9-12-20/h1,4-13,17H,14-16H2,2H3,(H,27,29)(H,28,30)
InChIKeyOOYXCWGFUFPKOX-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.03
Rot. Bonds8

About N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide

N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide (PubChem CID 5021549) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
PubChem CID5021549
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESC#CCOc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H23N3O3/c1-3-16-31-23-13-10-19-6-4-5-7-21(19)22(23)17-26-28-25(30)15-14-24(29)27-20-11-8-18(2)9-12-20/h1,4-13,17H,14-16H2,2H3,(H,27,29)(H,28,30)
InChIKeyOOYXCWGFUFPKOX-UHFFFAOYSA-N
XLogP4.03
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 4612998
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3580883
N-(2,3-dimethylphenyl)-N'-[(2-ethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 4988186
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126023012
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3990640
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208863
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
The IUPAC name of N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide (CID 5021549) is N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide is C#CCOc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
The InChIKey is OOYXCWGFUFPKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-3-16-31-23-13-10-19-6-4-5-7-21(19)22(23)17-26-28-25(30)15-14-24(29)27-20-11-8-18(2)9-12-20/h1,4-13,17H,14-16H2,2H3,(H,27,29)(H,28,30).
What are the key properties of N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide has a molecular weight of 413.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide is sourced from PubChem (CID 5021549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).