2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

C17H25N3O3 — CID 5338398

IUPAC2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CN2CCCCCC2)c1
InChIInChI=1S/C17H25N3O3/c1-22-15-7-8-16(23-2)14(11-15)12-18-19-17(21)13-20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,19,21)/b18-12+
InChIKeyFTZCOUCZGHFSCB-LDADJPATSA-N
MW319.41 g/mol
LogP2.03
Rot. Bonds6

About 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 5338398) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID5338398
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CN2CCCCCC2)c1
InChIInChI=1S/C17H25N3O3/c1-22-15-7-8-16(23-2)14(11-15)12-18-19-17(21)13-20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,19,21)/b18-12+
InChIKeyFTZCOUCZGHFSCB-LDADJPATSA-N
XLogP2.03
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 5338397
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 667965
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
CID 5406502
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
CID 788742
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 1274174
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 6113811
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135777571
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
2-(4-chlorophenyl)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6300942
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3455100

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (CID 5338398) is 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(/C=N/NC(=O)CN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is FTZCOUCZGHFSCB-LDADJPATSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-22-15-7-8-16(23-2)14(11-15)12-18-19-17(21)13-20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,19,21)/b18-12+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 319.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5338398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).