2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide

C17H25N3O — CID 6894538

IUPAC2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
SMILESCc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1
InChIInChI=1S/C17H25N3O/c1-15-8-7-9-16(12-15)13-18-19-17(21)14-20-10-5-3-2-4-6-11-20/h7-9,12-13H,2-6,10-11,14H2,1H3,(H,19,21)/b18-13+
InChIKeyMAUZBSMUOCINST-QGOAFFKASA-N
MW287.41 g/mol
LogP2.71
Rot. Bonds4

About 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide

2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide (PubChem CID 6894538) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
PubChem CID6894538
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
SMILESCc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1
InChIInChI=1S/C17H25N3O/c1-15-8-7-9-16(12-15)13-18-19-17(21)14-20-10-5-3-2-4-6-11-20/h7-9,12-13H,2-6,10-11,14H2,1H3,(H,19,21)/b18-13+
InChIKeyMAUZBSMUOCINST-QGOAFFKASA-N
XLogP2.71
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.71
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

2-(4-ethylpiperazin-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 5331709
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
2-(4-benzylpiperazin-1-yl)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3714192
2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 23723072
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92663452
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(azocan-1-yl)acetamide
CID 5407176
2-(azepan-1-yl)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 786204
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
N-[(3-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 786045
N-(benzylideneamino)-2-(4-ethylpiperazin-1-yl)acetamide
CID 791586
2-(azocan-1-yl)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 786240

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide (CID 6894538) is 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide is Cc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1.
What is the InChIKey of 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
The InChIKey is MAUZBSMUOCINST-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25N3O/c1-15-8-7-9-16(12-15)13-18-19-17(21)14-20-10-5-3-2-4-6-11-20/h7-9,12-13H,2-6,10-11,14H2,1H3,(H,19,21)/b18-13+.
What are the key properties of 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide has a molecular weight of 287.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6894538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).