3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide

C25H25ClN2O3 — CID 5226825

IUPAC3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide
SMILESCc1cccc(C)c1OCCCOc1ccccc1C=NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClN2O3/c1-18-8-5-9-19(2)24(18)31-15-7-14-30-23-13-4-3-10-21(23)17-27-28-25(29)20-11-6-12-22(26)16-20/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,28,29)
InChIKeyNOJBGLHZAVGCQW-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.57
Rot. Bonds9

About 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide

3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide (PubChem CID 5226825) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide
PubChem CID5226825
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide
SMILESCc1cccc(C)c1OCCCOc1ccccc1C=NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClN2O3/c1-18-8-5-9-19(2)24(18)31-15-7-14-30-23-13-4-3-10-21(23)17-27-28-25(29)20-11-6-12-22(26)16-20/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,28,29)
InChIKeyNOJBGLHZAVGCQW-UHFFFAOYSA-N
XLogP5.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-methoxyphenyl)methylideneamino]benzamide
CID 913510
N-[(Z)-[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 6090639
3-acetamido-N-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3974283
4-chloro-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110338654
methyl 2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9231447
3-chloro-N-[(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 693396
N-[[2-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]benzamide
CID 3660325
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
4-(2,4-dichlorophenoxy)-N-[(2-methylphenyl)methylideneamino]butanamide
CID 4169401
3-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060693

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide (CID 5226825) is 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide is Cc1cccc(C)c1OCCCOc1ccccc1C=NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
The InChIKey is NOJBGLHZAVGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-18-8-5-9-19(2)24(18)31-15-7-14-30-23-13-4-3-10-21(23)17-27-28-25(29)20-11-6-12-22(26)16-20/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide has a molecular weight of 436.94 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).