phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate

C17H17N3O — CID 20811768

IUPACphenyl N-cyano-N'-(1-phenylpropyl)carbamimidate
SMILESCCC(/N=C(\NC#N)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N3O/c1-2-16(14-9-5-3-6-10-14)20-17(19-13-18)21-15-11-7-4-8-12-15/h3-12,16H,2H2,1H3,(H,19,20)
InChIKeyTZPFLIHICRSEBS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.64
Rot. Bonds4

About phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate

phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate (PubChem CID 20811768) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-(1-phenylpropyl)carbamimidate
PubChem CID20811768
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Namephenyl N-cyano-N'-(1-phenylpropyl)carbamimidate
SMILESCCC(/N=C(\NC#N)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N3O/c1-2-16(14-9-5-3-6-10-14)20-17(19-13-18)21-15-11-7-4-8-12-15/h3-12,16H,2H2,1H3,(H,19,20)
InChIKeyTZPFLIHICRSEBS-UHFFFAOYSA-N
XLogP3.64
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
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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Related Compounds

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CID 154541969
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phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate
CID 160714474
phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate
CID 20548372
phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate?
The IUPAC name of phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate (CID 20811768) is phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate is CCC(/N=C(\NC#N)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate?
The InChIKey is TZPFLIHICRSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-16(14-9-5-3-6-10-14)20-17(19-13-18)21-15-11-7-4-8-12-15/h3-12,16H,2H2,1H3,(H,19,20).
What are the key properties of phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate?
phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate has a molecular weight of 279.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate is sourced from PubChem (CID 20811768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).