[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide

C21H23N3 — CID 110187270

IUPAC[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide
SMILESCc1cccc(C/C(=N/C#N)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3/c1-17-6-5-7-18(14-17)15-21(23-16-22)24-12-10-20(11-13-24)19-8-3-2-4-9-19/h2-9,14,20H,10-13,15H2,1H3/b23-21-
InChIKeyREEWJDISKDWNBU-LNVKXUELSA-N
MW317.44 g/mol
LogP4.30
Rot. Bonds3

About [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide

[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide (PubChem CID 110187270) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide.

Molecular Properties

Compound Name[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide
PubChem CID110187270
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide
SMILESCc1cccc(C/C(=N/C#N)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3/c1-17-6-5-7-18(14-17)15-21(23-16-22)24-12-10-20(11-13-24)19-8-3-2-4-9-19/h2-9,14,20H,10-13,15H2,1H3/b23-21-
InChIKeyREEWJDISKDWNBU-LNVKXUELSA-N
XLogP4.30
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide?
The IUPAC name of [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide (CID 110187270) is [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide.
What is the SMILES notation for [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide?
The canonical SMILES for [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide is Cc1cccc(C/C(=N/C#N)N2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide?
The InChIKey is REEWJDISKDWNBU-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3/c1-17-6-5-7-18(14-17)15-21(23-16-22)24-12-10-20(11-13-24)19-8-3-2-4-9-19/h2-9,14,20H,10-13,15H2,1H3/b23-21-.
What are the key properties of [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide?
[2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide has a molecular weight of 317.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)-1-(4-phenylpiperidin-1-yl)ethylidene]cyanamide is sourced from PubChem (CID 110187270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).