3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide

C24H22Cl3N3O3 — CID 90971388

IUPAC3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(OCCNCc2ccc(Cl)c(Cl)c2)ccc1/C=N\NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H22Cl3N3O3/c1-15-10-19(33-9-8-28-13-16-2-6-20(25)21(26)11-16)5-3-18(15)14-29-30-24(32)17-4-7-23(31)22(27)12-17/h2-7,10-12,14,28,31H,8-9,13H2,1H3,(H,30,32)/b29-14-
InChIKeyVDTYPOYYQOAZJO-NUJZUDFISA-N
MW506.82 g/mol
LogP5.59
Rot. Bonds9

About 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 90971388) has the molecular formula C24H22Cl3N3O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID90971388
Molecular FormulaC24H22Cl3N3O3
Molecular Weight506.82 g/mol
Exact Mass505.07
IUPAC Name3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(OCCNCc2ccc(Cl)c(Cl)c2)ccc1/C=N\NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H22Cl3N3O3/c1-15-10-19(33-9-8-28-13-16-2-6-20(25)21(26)11-16)5-3-18(15)14-29-30-24(32)17-4-7-23(31)22(27)12-17/h2-7,10-12,14,28,31H,8-9,13H2,1H3,(H,30,32)/b29-14-
InChIKeyVDTYPOYYQOAZJO-NUJZUDFISA-N
XLogP5.59
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
CID 172918059
3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
CID 172964646
3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419237
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide
CID 91205707
N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091758
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen
CID 172922907
N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 91580492
3,4-dichloro-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 3367156

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide (CID 90971388) is 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide is Cc1cc(OCCNCc2ccc(Cl)c(Cl)c2)ccc1/C=N\NC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is VDTYPOYYQOAZJO-NUJZUDFISA-N. The full InChI is InChI=1S/C24H22Cl3N3O3/c1-15-10-19(33-9-8-28-13-16-2-6-20(25)21(26)11-16)5-3-18(15)14-29-30-24(32)17-4-7-23(31)22(27)12-17/h2-7,10-12,14,28,31H,8-9,13H2,1H3,(H,30,32)/b29-14-.
What are the key properties of 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 506.82 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 90971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).