1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine

C16H20ClN5 — CID 10018745

IUPAC1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine
SMILESCCC(CC)(CC)/N=C(/NC#N)Nc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H20ClN5/c1-4-16(5-2,6-3)22-15(20-11-19)21-14-8-12(10-18)7-13(17)9-14/h7-9H,4-6H2,1-3H3,(H2,20,21,22)
InChIKeyCDDFWFREGRPIJI-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.02
Rot. Bonds5

About 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine

1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine (PubChem CID 10018745) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine
PubChem CID10018745
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine
SMILESCCC(CC)(CC)/N=C(/NC#N)Nc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H20ClN5/c1-4-16(5-2,6-3)22-15(20-11-19)21-14-8-12(10-18)7-13(17)9-14/h7-9H,4-6H2,1-3H3,(H2,20,21,22)
InChIKeyCDDFWFREGRPIJI-UHFFFAOYSA-N
XLogP4.02
TPSA84.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine?
The IUPAC name of 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine (CID 10018745) is 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine.
What is the SMILES notation for 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine?
The canonical SMILES for 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine is CCC(CC)(CC)/N=C(/NC#N)Nc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine?
The InChIKey is CDDFWFREGRPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5/c1-4-16(5-2,6-3)22-15(20-11-19)21-14-8-12(10-18)7-13(17)9-14/h7-9H,4-6H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine?
1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine has a molecular weight of 317.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-cyanophenyl)-3-cyano-2-(3-ethylpentan-3-yl)guanidine is sourced from PubChem (CID 10018745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).