phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate

C18H20N4O — CID 20548372

IUPACphenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate
SMILESCCCCc1ccc(N)c(/N=C(\NC#N)Oc2ccccc2)c1
InChIInChI=1S/C18H20N4O/c1-2-3-7-14-10-11-16(20)17(12-14)22-18(21-13-19)23-15-8-5-4-6-9-15/h4-6,8-12H,2-3,7,20H2,1H3,(H,21,22)
InChIKeyJYECEGDQZVUUBZ-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.75
Rot. Bonds5

About phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate

phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate (PubChem CID 20548372) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate.

Molecular Properties

Compound Namephenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate
PubChem CID20548372
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Namephenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate
SMILESCCCCc1ccc(N)c(/N=C(\NC#N)Oc2ccccc2)c1
InChIInChI=1S/C18H20N4O/c1-2-3-7-14-10-11-16(20)17(12-14)22-18(21-13-19)23-15-8-5-4-6-9-15/h4-6,8-12H,2-3,7,20H2,1H3,(H,21,22)
InChIKeyJYECEGDQZVUUBZ-UHFFFAOYSA-N
XLogP3.75
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate?
The IUPAC name of phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate (CID 20548372) is phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate.
What is the SMILES notation for phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate?
The canonical SMILES for phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate is CCCCc1ccc(N)c(/N=C(\NC#N)Oc2ccccc2)c1.
What is the InChIKey of phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate?
The InChIKey is JYECEGDQZVUUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-2-3-7-14-10-11-16(20)17(12-14)22-18(21-13-19)23-15-8-5-4-6-9-15/h4-6,8-12H,2-3,7,20H2,1H3,(H,21,22).
What are the key properties of phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate?
phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate has a molecular weight of 308.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate is sourced from PubChem (CID 20548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).