3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C25H24N4O3 — CID 11048232

IUPAC3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C25H24N4O3/c1-3-29(4-2)24(31)14-17-9-10-19(22-8-6-5-7-21(17)22)16-27-28-25(32)18-11-12-23(30)20(13-18)15-26/h5-13,16,30H,3-4,14H2,1-2H3,(H,28,32)/b27-16+
InChIKeyDCHMKTYWVZBFDS-JVWAILMASA-N
MW428.49 g/mol
LogP3.59
Rot. Bonds7

About 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 11048232) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID11048232
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C25H24N4O3/c1-3-29(4-2)24(31)14-17-9-10-19(22-8-6-5-7-21(17)22)16-27-28-25(32)18-11-12-23(30)20(13-18)15-26/h5-13,16,30H,3-4,14H2,1-2H3,(H,28,32)/b27-16+
InChIKeyDCHMKTYWVZBFDS-JVWAILMASA-N
XLogP3.59
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 11048232) is 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CCN(CC)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12.
What is the InChIKey of 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is DCHMKTYWVZBFDS-JVWAILMASA-N. The full InChI is InChI=1S/C25H24N4O3/c1-3-29(4-2)24(31)14-17-9-10-19(22-8-6-5-7-21(17)22)16-27-28-25(32)18-11-12-23(30)20(13-18)15-26/h5-13,16,30H,3-4,14H2,1-2H3,(H,28,32)/b27-16+.
What are the key properties of 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 428.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(E)-[4-[2-(diethylamino)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 11048232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).