phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate

C19H20N4O — CID 59689725

IUPACphenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate
SMILESN#CN/C(=N\c1ccccc1CN1CCCC1)Oc1ccccc1
InChIInChI=1S/C19H20N4O/c20-15-21-19(24-17-9-2-1-3-10-17)22-18-11-5-4-8-16(18)14-23-12-6-7-13-23/h1-5,8-11H,6-7,12-14H2,(H,21,22)
InChIKeyZMXWOUNFQKSTOP-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.42
Rot. Bonds4

About phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate

phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate (PubChem CID 59689725) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate
PubChem CID59689725
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Namephenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate
SMILESN#CN/C(=N\c1ccccc1CN1CCCC1)Oc1ccccc1
InChIInChI=1S/C19H20N4O/c20-15-21-19(24-17-9-2-1-3-10-17)22-18-11-5-4-8-16(18)14-23-12-6-7-13-23/h1-5,8-11H,6-7,12-14H2,(H,21,22)
InChIKeyZMXWOUNFQKSTOP-UHFFFAOYSA-N
XLogP3.42
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate?
The IUPAC name of phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate (CID 59689725) is phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate is N#CN/C(=N\c1ccccc1CN1CCCC1)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate?
The InChIKey is ZMXWOUNFQKSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c20-15-21-19(24-17-9-2-1-3-10-17)22-18-11-5-4-8-16(18)14-23-12-6-7-13-23/h1-5,8-11H,6-7,12-14H2,(H,21,22).
What are the key properties of phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate?
phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate has a molecular weight of 320.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate is sourced from PubChem (CID 59689725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).