N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide

C17H25N3OSSe — CID 71770245

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CCCCC2CCS[Se]2)cc1
InChIInChI=1S/C17H25N3OSSe/c1-20(2)15-9-7-14(8-10-15)13-18-19-17(21)6-4-3-5-16-11-12-22-23-16/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,21)/b18-13+
InChIKeyTUJNXTUMQXKBOB-QGOAFFKASA-N
MW398.43 g/mol
LogP3.31
Rot. Bonds8

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide (PubChem CID 71770245) has the molecular formula C17H25N3OSSe and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
PubChem CID71770245
Molecular FormulaC17H25N3OSSe
Molecular Weight398.43 g/mol
Exact Mass399.09
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CCCCC2CCS[Se]2)cc1
InChIInChI=1S/C17H25N3OSSe/c1-20(2)15-9-7-14(8-10-15)13-18-19-17(21)6-4-3-5-16-11-12-22-23-16/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,21)/b18-13+
InChIKeyTUJNXTUMQXKBOB-QGOAFFKASA-N
XLogP3.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

N-[(E)-(4-methylphenyl)methylideneamino]-5-(thiaselenolan-3-yl)pentanamide
CID 71770242
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210
N-cyclohexyl-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 51064202
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-(4-hydroxyphenyl)butanamide
CID 4245734
N-(4-acetamidophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 171981399
2-(cyclohexylamino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 41092525
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-methylbutanamide
CID 5407219
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]piperidine-4-carboxamide
CID 171984113
cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide
CID 129360319
N-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 5229962

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide (CID 71770245) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide is CN(C)c1ccc(/C=N/NC(=O)CCCCC2CCS[Se]2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
The InChIKey is TUJNXTUMQXKBOB-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25N3OSSe/c1-20(2)15-9-7-14(8-10-15)13-18-19-17(21)6-4-3-5-16-11-12-22-23-16/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,21)/b18-13+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide has a molecular weight of 398.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-(thiaselenolan-3-yl)pentanamide is sourced from PubChem (CID 71770245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).