N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide

C20H23ClN4O — CID 151247983

IUPACN'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide
SMILESN#Cc1ncccc1/C(N)=N/CCCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O/c21-16-8-10-17(11-9-16)26-14-5-3-1-2-4-12-25-20(23)18-7-6-13-24-19(18)15-22/h6-11,13H,1-5,12,14H2,(H2,23,25)
InChIKeyNRSCONKVULBQJA-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.34
Rot. Bonds10

About N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide

N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide (PubChem CID 151247983) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide
PubChem CID151247983
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC NameN'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide
SMILESN#Cc1ncccc1/C(N)=N/CCCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O/c21-16-8-10-17(11-9-16)26-14-5-3-1-2-4-12-25-20(23)18-7-6-13-24-19(18)15-22/h6-11,13H,1-5,12,14H2,(H2,23,25)
InChIKeyNRSCONKVULBQJA-UHFFFAOYSA-N
XLogP4.34
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenoxy)butoxy]pyridin-2-amine
CID 82055961
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 2774902
[amino-[6-(4-chlorophenoxy)hexylamino]methylidene]-cyano-pyridin-4-ylazanium
CID 53431941
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride
CID 10116682
2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
CID 86121328
2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
CID 2183668
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
1-[6-(4-chlorophenoxy)hexyl]-1-ethyl-2-pyridin-4-ylguanidine
CID 70297142
1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94944982
2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
3-[(4-chlorophenyl)methoxymethyl]pyridine-2-carbonitrile
CID 65125922

Frequently Asked Questions

What is the IUPAC name of N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide?
The IUPAC name of N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide (CID 151247983) is N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide.
What is the SMILES notation for N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide?
The canonical SMILES for N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide is N#Cc1ncccc1/C(N)=N/CCCCCCCOc1ccc(Cl)cc1.
What is the InChIKey of N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide?
The InChIKey is NRSCONKVULBQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c21-16-8-10-17(11-9-16)26-14-5-3-1-2-4-12-25-20(23)18-7-6-13-24-19(18)15-22/h6-11,13H,1-5,12,14H2,(H2,23,25).
What are the key properties of N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide?
N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide has a molecular weight of 370.88 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(4-chlorophenoxy)heptyl]-2-cyanopyridine-3-carboximidamide is sourced from PubChem (CID 151247983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).