phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate

C28H28N4O3 — CID 89126629

IUPACphenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N\C#N)Oc2ccccc2)CC1
InChIInChI=1S/C28H28N4O3/c1-34-25-15-9-8-14-24(25)26(33)30-20-28(22-10-4-2-5-11-22)16-18-32(19-17-28)27(31-21-29)35-23-12-6-3-7-13-23/h2-15H,16-20H2,1H3,(H,30,33)/b31-27+
InChIKeyKUWDILBLMPLCRJ-TVKQRKNISA-N
MW468.56 g/mol
LogP4.37
Rot. Bonds6

About phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate

phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate (PubChem CID 89126629) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate.

Molecular Properties

Compound Namephenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
PubChem CID89126629
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Namephenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N\C#N)Oc2ccccc2)CC1
InChIInChI=1S/C28H28N4O3/c1-34-25-15-9-8-14-24(25)26(33)30-20-28(22-10-4-2-5-11-22)16-18-32(19-17-28)27(31-21-29)35-23-12-6-3-7-13-23/h2-15H,16-20H2,1H3,(H,30,33)/b31-27+
InChIKeyKUWDILBLMPLCRJ-TVKQRKNISA-N
XLogP4.37
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate?
The IUPAC name of phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate (CID 89126629) is phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate.
What is the SMILES notation for phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate?
The canonical SMILES for phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate is COc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N\C#N)Oc2ccccc2)CC1.
What is the InChIKey of phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate?
The InChIKey is KUWDILBLMPLCRJ-TVKQRKNISA-N. The full InChI is InChI=1S/C28H28N4O3/c1-34-25-15-9-8-14-24(25)26(33)30-20-28(22-10-4-2-5-11-22)16-18-32(19-17-28)27(31-21-29)35-23-12-6-3-7-13-23/h2-15H,16-20H2,1H3,(H,30,33)/b31-27+.
What are the key properties of phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate?
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate has a molecular weight of 468.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate is sourced from PubChem (CID 89126629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).