N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide

C24H27Cl2N3O — CID 54606706

IUPACN-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide
SMILESO=C(N/N=C/c1ccc(N2CCC3(CCCCC3)CC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2N3O/c25-21-9-6-19(16-22(21)26)23(30)28-27-17-18-4-7-20(8-5-18)29-14-12-24(13-15-29)10-2-1-3-11-24/h4-9,16-17H,1-3,10-15H2,(H,28,30)/b27-17+
InChIKeyFSYZOSMRMJIVMM-WPWMEQJKSA-N
MW444.41 g/mol
LogP6.31
Rot. Bonds4

About N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide

N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide (PubChem CID 54606706) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide
PubChem CID54606706
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC NameN-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide
SMILESO=C(N/N=C/c1ccc(N2CCC3(CCCCC3)CC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2N3O/c25-21-9-6-19(16-22(21)26)23(30)28-27-17-18-4-7-20(8-5-18)29-14-12-24(13-15-29)10-2-1-3-11-24/h4-9,16-17H,1-3,10-15H2,(H,28,30)/b27-17+
InChIKeyFSYZOSMRMJIVMM-WPWMEQJKSA-N
XLogP6.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 6252608
3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
CID 126072342
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-4-(piperidin-1-ylmethyl)benzamide
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N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-morpholin-4-ylbenzamide
CID 135932618
3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride
CID 54600140
3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide
CID 112981690
[4-[(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 3,4-dichlorobenzoate
CID 3837309
N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100606007
5-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 94849130
4-[(3-hydroxypiperidin-1-yl)methyl]-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 122452493
3,4-dichloro-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 45055318

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide?
The IUPAC name of N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide (CID 54606706) is N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide is O=C(N/N=C/c1ccc(N2CCC3(CCCCC3)CC2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide?
The InChIKey is FSYZOSMRMJIVMM-WPWMEQJKSA-N. The full InChI is InChI=1S/C24H27Cl2N3O/c25-21-9-6-19(16-22(21)26)23(30)28-27-17-18-4-7-20(8-5-18)29-14-12-24(13-15-29)10-2-1-3-11-24/h4-9,16-17H,1-3,10-15H2,(H,28,30)/b27-17+.
What are the key properties of N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide?
N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide has a molecular weight of 444.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]-3,4-dichlorobenzamide is sourced from PubChem (CID 54606706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).