3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C24H21ClN4O3 — CID 72514283

IUPAC3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCN(CCC#N)C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C24H21ClN4O3/c1-29(12-4-11-26)23(31)14-16-7-8-18(20-6-3-2-5-19(16)20)15-27-28-24(32)17-9-10-22(30)21(25)13-17/h2-3,5-10,13,15,30H,4,12,14H2,1H3,(H,28,32)
InChIKeyWEGWGCREWFVBSV-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.88
Rot. Bonds7

About 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514283) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514283
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCN(CCC#N)C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C24H21ClN4O3/c1-29(12-4-11-26)23(31)14-16-7-8-18(20-6-3-2-5-19(16)20)15-27-28-24(32)17-9-10-22(30)21(25)13-17/h2-3,5-10,13,15,30H,4,12,14H2,1H3,(H,28,32)
InChIKeyWEGWGCREWFVBSV-UHFFFAOYSA-N
XLogP3.88
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.88
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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Related Compounds

N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72513772
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 72513893
N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419185
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-methyl-N-(naphthalen-1-ylmethyl)naphthalene-1-carboxamide
CID 59092095
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092688

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514283) is 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CN(CCC#N)C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is WEGWGCREWFVBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-29(12-4-11-26)23(31)14-16-7-8-18(20-6-3-2-5-19(16)20)15-27-28-24(32)17-9-10-22(30)21(25)13-17/h2-3,5-10,13,15,30H,4,12,14H2,1H3,(H,28,32).
What are the key properties of 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 448.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).