2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide

C19H19Cl2N3O3 — CID 94837446

IUPAC2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide
SMILESO=C(N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H19Cl2N3O3/c20-15-7-5-13(11-16(15)21)17-8-6-14(27-17)12-22-23-18(25)19(26)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2,(H,23,25)/b22-12+
InChIKeyBLSYNDGHWRQNRV-WSDLNYQXSA-N
MW408.29 g/mol
LogP4.11
Rot. Bonds3

About 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide (PubChem CID 94837446) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide
PubChem CID94837446
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide
SMILESO=C(N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H19Cl2N3O3/c20-15-7-5-13(11-16(15)21)17-8-6-14(27-17)12-22-23-18(25)19(26)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2,(H,23,25)/b22-12+
InChIKeyBLSYNDGHWRQNRV-WSDLNYQXSA-N
XLogP4.11
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 94837449
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea
CID 154432667
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94837428
N-[(E)-(4-chlorophenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 5333289
(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2,5-dimethoxyphenyl)oxamide
CID 94837523
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
N-[(E)-furan-2-ylmethylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 5341260
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837533

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide (CID 94837446) is 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide is O=C(N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide?
The InChIKey is BLSYNDGHWRQNRV-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c20-15-7-5-13(11-16(15)21)17-8-6-14(27-17)12-22-23-18(25)19(26)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2,(H,23,25)/b22-12+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide has a molecular weight of 408.29 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 94837446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).