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

C24H28ClN3O4 — CID 59091872

IUPACN-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/C2(N)CCCCC2)c1OC
InChIInChI=1S/C24H28ClN3O4/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/h6-8,11-15,29H,3-5,9-10,26H2,1-2H3,(H,28,30)/b11-8+,27-15+
InChIKeyACEUWRMSAUBLLA-UEIKBURBSA-N
MW457.96 g/mol
LogP4.50
Rot. Bonds7

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

N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59091872) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID59091872
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC NameN-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/C2(N)CCCCC2)c1OC
InChIInChI=1S/C24H28ClN3O4/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/h6-8,11-15,29H,3-5,9-10,26H2,1-2H3,(H,28,30)/b11-8+,27-15+
InChIKeyACEUWRMSAUBLLA-UEIKBURBSA-N
XLogP4.50
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.50
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'}

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Related Compounds

N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092457
N-[[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514439
3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 54009178
N-[[4-[2-(1-aminocyclohexyl)ethenyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54074918
3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092114
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
(E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 172950944
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59091872) is N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/C2(N)CCCCC2)c1OC.
What is the InChIKey of N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is ACEUWRMSAUBLLA-UEIKBURBSA-N. The full InChI is InChI=1S/C24H28ClN3O4/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/h6-8,11-15,29H,3-5,9-10,26H2,1-2H3,(H,28,30)/b11-8+,27-15+.
What are the key properties of N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 457.96 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59091872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).