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

C27H27ClN4O3 — CID 72513772

IUPACN-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCCCCN(CCC#N)C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C27H27ClN4O3/c1-2-3-14-32(15-6-13-29)26(34)17-19-9-10-21(23-8-5-4-7-22(19)23)18-30-31-27(35)20-11-12-25(33)24(28)16-20/h4-5,7-12,16,18,33H,2-3,6,14-15,17H2,1H3,(H,31,35)
InChIKeyNKMYROAJJHILIE-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.05
Rot. Bonds10

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

N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 72513772) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID72513772
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC NameN-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCCCCN(CCC#N)C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C27H27ClN4O3/c1-2-3-14-32(15-6-13-29)26(34)17-19-9-10-21(23-8-5-4-7-22(19)23)18-30-31-27(35)20-11-12-25(33)24(28)16-20/h4-5,7-12,16,18,33H,2-3,6,14-15,17H2,1H3,(H,31,35)
InChIKeyNKMYROAJJHILIE-UHFFFAOYSA-N
XLogP5.05
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.05
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

3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514283
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
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
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-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514026
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
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 72513772) is N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is CCCCN(CCC#N)C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is NKMYROAJJHILIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-2-3-14-32(15-6-13-29)26(34)17-19-9-10-21(23-8-5-4-7-22(19)23)18-30-31-27(35)20-11-12-25(33)24(28)16-20/h4-5,7-12,16,18,33H,2-3,6,14-15,17H2,1H3,(H,31,35).
What are the key properties of N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 490.99 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 72513772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).