phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate

C16H15N5O — CID 175894144

IUPACphenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate
SMILESCN1C=NC2C(/N=C(\NC#N)Oc3ccccc3)=CC=CC21
InChIInChI=1S/C16H15N5O/c1-21-11-19-15-13(8-5-9-14(15)21)20-16(18-10-17)22-12-6-3-2-4-7-12/h2-9,11,14-15H,1H3,(H,18,20)
InChIKeyXEGQMGDMMCOIFB-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.66
Rot. Bonds2

About phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate

phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate (PubChem CID 175894144) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate
PubChem CID175894144
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Namephenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate
SMILESCN1C=NC2C(/N=C(\NC#N)Oc3ccccc3)=CC=CC21
InChIInChI=1S/C16H15N5O/c1-21-11-19-15-13(8-5-9-14(15)21)20-16(18-10-17)22-12-6-3-2-4-7-12/h2-9,11,14-15H,1H3,(H,18,20)
InChIKeyXEGQMGDMMCOIFB-UHFFFAOYSA-N
XLogP1.66
TPSA73.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate?
The IUPAC name of phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate (CID 175894144) is phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate is CN1C=NC2C(/N=C(\NC#N)Oc3ccccc3)=CC=CC21.
What is the InChIKey of phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate?
The InChIKey is XEGQMGDMMCOIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-21-11-19-15-13(8-5-9-14(15)21)20-16(18-10-17)22-12-6-3-2-4-7-12/h2-9,11,14-15H,1H3,(H,18,20).
What are the key properties of phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate?
phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate has a molecular weight of 293.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-(1-methyl-3a,7a-dihydrobenzimidazol-4-yl)carbamimidate is sourced from PubChem (CID 175894144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).