N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide

C17H21N3O2 — CID 166405399

IUPACN-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide
SMILESCC#CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-7-16(21)18-14-8-10-15(11-9-14)19-17(22)20-12-5-3-4-6-13-20/h8-11H,3-6,12-13H2,1H3,(H,18,21)(H,19,22)
InChIKeyOECQOOGTVGYFHW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.06
Rot. Bonds2

About N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide

N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide (PubChem CID 166405399) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide
PubChem CID166405399
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide
SMILESCC#CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-7-16(21)18-14-8-10-15(11-9-14)19-17(22)20-12-5-3-4-6-13-20/h8-11H,3-6,12-13H2,1H3,(H,18,21)(H,19,22)
InChIKeyOECQOOGTVGYFHW-UHFFFAOYSA-N
XLogP3.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-oxobutanoylamino)phenyl]piperidine-1-carboxamide
CID 110178664
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N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
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4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[4-[4-[(1R)-1-aminoethyl]phenyl]phenyl]pyrrolidine-1-carboxamide
CID 172895010
N-[4-[(2-methylsulfanylacetyl)amino]phenyl]azepane-1-carboxamide
CID 60608362
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
[4-(piperidine-1-carbonylamino)phenyl] hypofluorite
CID 71166566
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]piperidine-1-carboxamide
CID 79155365
N-[4-(ethylaminomethyl)phenyl]piperidine-1-carboxamide
CID 106911585
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074

Frequently Asked Questions

What is the IUPAC name of N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide (CID 166405399) is N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide is CC#CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide?
The InChIKey is OECQOOGTVGYFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-7-16(21)18-14-8-10-15(11-9-14)19-17(22)20-12-5-3-4-6-13-20/h8-11H,3-6,12-13H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide?
N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(but-2-ynoylamino)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 166405399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).