phenyl N'-butyl-N-cyanocarbamimidate

C12H15N3O — CID 139603444

IUPACphenyl N'-butyl-N-cyanocarbamimidate
SMILESCCCC/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C12H15N3O/c1-2-3-9-14-12(15-10-13)16-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H,14,15)
InChIKeyVSCJNOOSMHQFLQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.29
Rot. Bonds4

About phenyl N'-butyl-N-cyanocarbamimidate

phenyl N'-butyl-N-cyanocarbamimidate (PubChem CID 139603444) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is phenyl N'-butyl-N-cyanocarbamimidate.

Molecular Properties

Compound Namephenyl N'-butyl-N-cyanocarbamimidate
PubChem CID139603444
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Namephenyl N'-butyl-N-cyanocarbamimidate
SMILESCCCC/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C12H15N3O/c1-2-3-9-14-12(15-10-13)16-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H,14,15)
InChIKeyVSCJNOOSMHQFLQ-UHFFFAOYSA-N
XLogP2.29
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

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CID 154541969
phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate
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8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
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phenyl N'-(2-amino-5-butylphenyl)-N-cyanocarbamimidate
CID 20548372
phenyl N-cyano-N'-cyclopropylcarbamimidate
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phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate
CID 23111602
4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate
CID 158727827
phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
CID 59689620
phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate
CID 160714474
phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
CID 142280901
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CID 89298066

Frequently Asked Questions

What is the IUPAC name of phenyl N'-butyl-N-cyanocarbamimidate?
The IUPAC name of phenyl N'-butyl-N-cyanocarbamimidate (CID 139603444) is phenyl N'-butyl-N-cyanocarbamimidate.
What is the SMILES notation for phenyl N'-butyl-N-cyanocarbamimidate?
The canonical SMILES for phenyl N'-butyl-N-cyanocarbamimidate is CCCC/N=C(\NC#N)Oc1ccccc1.
What is the InChIKey of phenyl N'-butyl-N-cyanocarbamimidate?
The InChIKey is VSCJNOOSMHQFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-9-14-12(15-10-13)16-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H,14,15).
What are the key properties of phenyl N'-butyl-N-cyanocarbamimidate?
phenyl N'-butyl-N-cyanocarbamimidate has a molecular weight of 217.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-butyl-N-cyanocarbamimidate is sourced from PubChem (CID 139603444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).