phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate

C16H23N3O — CID 23111602

IUPACphenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate
SMILESCC(C)CCCC(C)/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C16H23N3O/c1-13(2)8-7-9-14(3)19-16(18-12-17)20-15-10-5-4-6-11-15/h4-6,10-11,13-14H,7-9H2,1-3H3,(H,18,19)
InChIKeyFOWTWFFVNUOLEN-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.71
Rot. Bonds6

About phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate

phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate (PubChem CID 23111602) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate
PubChem CID23111602
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Namephenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate
SMILESCC(C)CCCC(C)/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C16H23N3O/c1-13(2)8-7-9-14(3)19-16(18-12-17)20-15-10-5-4-6-11-15/h4-6,10-11,13-14H,7-9H2,1-3H3,(H,18,19)
InChIKeyFOWTWFFVNUOLEN-UHFFFAOYSA-N
XLogP3.71
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate?
The IUPAC name of phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate (CID 23111602) is phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate is CC(C)CCCC(C)/N=C(\NC#N)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate?
The InChIKey is FOWTWFFVNUOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13(2)8-7-9-14(3)19-16(18-12-17)20-15-10-5-4-6-11-15/h4-6,10-11,13-14H,7-9H2,1-3H3,(H,18,19).
What are the key properties of phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate?
phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate has a molecular weight of 273.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate is sourced from PubChem (CID 23111602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).