3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen

C25H28Cl3N3O3 — CID 172918059

IUPAC3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
SMILESCc1cc(OCCNCCc2ccc(Cl)c(Cl)c2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.[H][H].[H][H]
InChIInChI=1S/C25H24Cl3N3O3.2H2/c1-16-12-20(34-11-10-29-9-8-17-2-6-21(26)22(27)13-17)5-3-19(16)15-30-31-25(33)18-4-7-24(32)23(28)14-18;;/h2-7,12-15,29,32H,8-11H2,1H3,(H,31,33);2*1H/b30-15+;;
InChIKeyYTDDGTJMKVXYOI-RTXDERPASA-N
MW524.88 g/mol
LogP6.13
Rot. Bonds10

About 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen

3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen (PubChem CID 172918059) has the molecular formula C25H28Cl3N3O3 and a molecular weight of 524.88 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
PubChem CID172918059
Molecular FormulaC25H28Cl3N3O3
Molecular Weight524.88 g/mol
Exact Mass523.12
IUPAC Name3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
SMILESCc1cc(OCCNCCc2ccc(Cl)c(Cl)c2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.[H][H].[H][H]
InChIInChI=1S/C25H24Cl3N3O3.2H2/c1-16-12-20(34-11-10-29-9-8-17-2-6-21(26)22(27)13-17)5-3-19(16)15-30-31-25(33)18-4-7-24(32)23(28)14-18;;/h2-7,12-15,29,32H,8-11H2,1H3,(H,31,33);2*1H/b30-15+;;
InChIKeyYTDDGTJMKVXYOI-RTXDERPASA-N
XLogP6.13
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 56.13
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-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 90971388
3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
CID 172964646
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
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
3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide
CID 91205707
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 90785402
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-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419237
3,4-dichloro-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 3367156
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen (CID 172918059) is 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen is Cc1cc(OCCNCCc2ccc(Cl)c(Cl)c2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.[H][H].[H][H].
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
The InChIKey is YTDDGTJMKVXYOI-RTXDERPASA-N. The full InChI is InChI=1S/C25H24Cl3N3O3.2H2/c1-16-12-20(34-11-10-29-9-8-17-2-6-21(26)22(27)13-17)5-3-19(16)15-30-31-25(33)18-4-7-24(32)23(28)14-18;;/h2-7,12-15,29,32H,8-11H2,1H3,(H,31,33);2*1H/b30-15+;;.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen has a molecular weight of 524.88 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen is sourced from PubChem (CID 172918059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).