3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C25H27ClN4O3 — CID 11113396

IUPAC3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCN(C)CCN(C)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C25H27ClN4O3/c1-29(2)12-13-30(3)24(32)15-17-8-9-19(21-7-5-4-6-20(17)21)16-27-28-25(33)18-10-11-23(31)22(26)14-18/h4-11,14,16,31H,12-13,15H2,1-3H3,(H,28,33)/b27-16+
InChIKeyFHVIJFGVYOLCCS-JVWAILMASA-N
MW466.97 g/mol
LogP3.53
Rot. Bonds8

About 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 11113396) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID11113396
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCN(C)CCN(C)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C25H27ClN4O3/c1-29(2)12-13-30(3)24(32)15-17-8-9-19(21-7-5-4-6-20(17)21)16-27-28-25(33)18-10-11-23(31)22(26)14-18/h4-11,14,16,31H,12-13,15H2,1-3H3,(H,28,33)/b27-16+
InChIKeyFHVIJFGVYOLCCS-JVWAILMASA-N
XLogP3.53
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.53
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'}

Analyze 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 11113396) is 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CN(C)CCN(C)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is FHVIJFGVYOLCCS-JVWAILMASA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-29(2)12-13-30(3)24(32)15-17-8-9-19(21-7-5-4-6-20(17)21)16-27-28-25(33)18-10-11-23(31)22(26)14-18/h4-11,14,16,31H,12-13,15H2,1-3H3,(H,28,33)/b27-16+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 466.97 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 11113396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).