2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide

C18H27N3O3 — CID 5338397

IUPAC2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)c(OC)c1
InChIInChI=1S/C18H27N3O3/c1-23-16-9-8-15(17(12-16)24-2)13-19-20-18(22)14-21-10-6-4-3-5-7-11-21/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,20,22)/b19-13+
InChIKeyNNPUCSQPFIWIOQ-CPNJWEJPSA-N
MW333.43 g/mol
LogP2.42
Rot. Bonds6

About 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide

2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 5338397) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID5338397
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)c(OC)c1
InChIInChI=1S/C18H27N3O3/c1-23-16-9-8-15(17(12-16)24-2)13-19-20-18(22)14-21-10-6-4-3-5-7-11-21/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,20,22)/b19-13+
InChIKeyNNPUCSQPFIWIOQ-CPNJWEJPSA-N
XLogP2.42
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.42
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-(azepan-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 5338398
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-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 667965
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3959859
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 871407
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135777571
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2353634
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethoxypropanamide
CID 43887205
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5426268

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide (CID 5338397) is 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CN2CCCCCCC2)c(OC)c1.
What is the InChIKey of 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is NNPUCSQPFIWIOQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-16-9-8-15(17(12-16)24-2)13-19-20-18(22)14-21-10-6-4-3-5-7-11-21/h8-9,12-13H,3-7,10-11,14H2,1-2H3,(H,20,22)/b19-13+.
What are the key properties of 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 333.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5338397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).