4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile

C18H20Cl2N4O2 — CID 139056695

IUPAC4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile
SMILESCC(C)C(=O)N1CCN(C(=O)C(C)C)C1=Nc1c(Cl)cc(C#N)cc1Cl
InChIInChI=1S/C18H20Cl2N4O2/c1-10(2)16(25)23-5-6-24(17(26)11(3)4)18(23)22-15-13(19)7-12(9-21)8-14(15)20/h7-8,10-11H,5-6H2,1-4H3
InChIKeyRSKYBJPAAUVTFW-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.84
Rot. Bonds3

About 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile

4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile (PubChem CID 139056695) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile.

Molecular Properties

Compound Name4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile
PubChem CID139056695
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile
SMILESCC(C)C(=O)N1CCN(C(=O)C(C)C)C1=Nc1c(Cl)cc(C#N)cc1Cl
InChIInChI=1S/C18H20Cl2N4O2/c1-10(2)16(25)23-5-6-24(17(26)11(3)4)18(23)22-15-13(19)7-12(9-21)8-14(15)20/h7-8,10-11H,5-6H2,1-4H3
InChIKeyRSKYBJPAAUVTFW-UHFFFAOYSA-N
XLogP3.84
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile?
The IUPAC name of 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile (CID 139056695) is 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile.
What is the SMILES notation for 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile?
The canonical SMILES for 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile is CC(C)C(=O)N1CCN(C(=O)C(C)C)C1=Nc1c(Cl)cc(C#N)cc1Cl.
What is the InChIKey of 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile?
The InChIKey is RSKYBJPAAUVTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-10(2)16(25)23-5-6-24(17(26)11(3)4)18(23)22-15-13(19)7-12(9-21)8-14(15)20/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile?
4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile has a molecular weight of 395.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-bis(2-methylpropanoyl)imidazolidin-2-ylidene]amino]-3,5-dichlorobenzonitrile is sourced from PubChem (CID 139056695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).