2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide

C21H17N3O2 — CID 21370937

IUPAC2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
SMILESC#CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1N
InChIInChI=1S/C21H17N3O2/c1-2-13-26-20-12-11-15-7-3-4-8-16(15)18(20)14-23-24-21(25)17-9-5-6-10-19(17)22/h1,3-12,14H,13,22H2,(H,24,25)/b23-14+
InChIKeyVKNRYKRUYBSVKS-OEAKJJBVSA-N
MW343.39 g/mol
LogP3.20
Rot. Bonds5

About 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide

2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 21370937) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID21370937
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
SMILESC#CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1N
InChIInChI=1S/C21H17N3O2/c1-2-13-26-20-12-11-15-7-3-4-8-16(15)18(20)14-23-24-21(25)17-9-5-6-10-19(17)22/h1,3-12,14H,13,22H2,(H,24,25)/b23-14+
InChIKeyVKNRYKRUYBSVKS-OEAKJJBVSA-N
XLogP3.20
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-phenylmethoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 19657881
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
2-hydroxy-4-methoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126397384
2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 40565670
2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126178658
2-chloro-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 9016239
2-amino-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135770382
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 4612998
N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5021549
2-bromo-N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]benzamide
CID 29147296
2-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5396822
N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5040927

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide (CID 21370937) is 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide is C#CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is VKNRYKRUYBSVKS-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-13-26-20-12-11-15-7-3-4-8-16(15)18(20)14-23-24-21(25)17-9-5-6-10-19(17)22/h1,3-12,14H,13,22H2,(H,24,25)/b23-14+.
What are the key properties of 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 343.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 21370937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).