N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C24H26ClN3O4 — CID 59092457

IUPACN-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(C#CC2(N)CCCCC2)c1OC
InChIInChI=1S/C24H26ClN3O4/c1-31-21-13-16(15-27-28-23(30)18-6-7-20(29)19(25)14-18)12-17(22(21)32-2)8-11-24(26)9-4-3-5-10-24/h6-7,12-15,29H,3-5,9-10,26H2,1-2H3,(H,28,30)/b27-15+
InChIKeyDUIOAGYMQHORPJ-JFLMPSFJSA-N
MW455.94 g/mol
LogP3.84
Rot. Bonds5

About N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59092457) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID59092457
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC NameN-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(C#CC2(N)CCCCC2)c1OC
InChIInChI=1S/C24H26ClN3O4/c1-31-21-13-16(15-27-28-23(30)18-6-7-20(29)19(25)14-18)12-17(22(21)32-2)8-11-24(26)9-4-3-5-10-24/h6-7,12-15,29H,3-5,9-10,26H2,1-2H3,(H,28,30)/b27-15+
InChIKeyDUIOAGYMQHORPJ-JFLMPSFJSA-N
XLogP3.84
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514439
N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091872
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524
N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54009670
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 54009178
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092114
4-chloro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfamoylbenzamide
CID 135582522

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59092457) is N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(C#CC2(N)CCCCC2)c1OC.
What is the InChIKey of N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is DUIOAGYMQHORPJ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-31-21-13-16(15-27-28-23(30)18-6-7-20(29)19(25)14-18)12-17(22(21)32-2)8-11-24(26)9-4-3-5-10-24/h6-7,12-15,29H,3-5,9-10,26H2,1-2H3,(H,28,30)/b27-15+.
What are the key properties of N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 455.94 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59092457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).