4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate

C22H22N4O — CID 158727827

IUPAC4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate
SMILESCc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C15H13N3O.C7H9N/c1-12-7-9-13(10-8-12)18-15(17-11-16)19-14-5-3-2-4-6-14;1-6-2-4-7(8)5-3-6/h2-10H,1H3,(H,17,18);2-5H,8H2,1H3
InChIKeyIKSODVDBUZGLIN-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.71
Rot. Bonds2

About 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate

4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate (PubChem CID 158727827) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate.

Molecular Properties

Compound Name4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate
PubChem CID158727827
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate
SMILESCc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C15H13N3O.C7H9N/c1-12-7-9-13(10-8-12)18-15(17-11-16)19-14-5-3-2-4-6-14;1-6-2-4-7(8)5-3-6/h2-10H,1H3,(H,17,18);2-5H,8H2,1H3
InChIKeyIKSODVDBUZGLIN-UHFFFAOYSA-N
XLogP4.71
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

phenyl N-cyano-N'-methylcarbamimidate
CID 13186920
phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate
CID 88974406
tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate
CID 89298066
phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
CID 142280901
phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate
CID 138692349
CID 154541969
CID 154541969
tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 178084259
phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate
CID 160714474
phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
CID 59689620
phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate
CID 102273329
phenyl N'-butyl-N-cyanocarbamimidate
CID 139603444
phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate
CID 22911634

Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate?
The IUPAC name of 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate (CID 158727827) is 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate.
What is the SMILES notation for 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate?
The canonical SMILES for 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate is Cc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1.Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate?
The InChIKey is IKSODVDBUZGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O.C7H9N/c1-12-7-9-13(10-8-12)18-15(17-11-16)19-14-5-3-2-4-6-14;1-6-2-4-7(8)5-3-6/h2-10H,1H3,(H,17,18);2-5H,8H2,1H3.
What are the key properties of 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate?
4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate has a molecular weight of 358.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate is sourced from PubChem (CID 158727827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).