N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide

C18H20Cl2N2O — CID 3556865

IUPACN-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide
SMILESN#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl
InChIInChI=1S/C18H20Cl2N2O/c19-17(20)18(23)22(13-14-7-2-1-3-8-14)16-11-5-4-9-15(16)10-6-12-21/h1-3,7-8,11,15,17H,4-6,9-10,13H2
InChIKeyBMUVJZGNCCIHSL-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.81
Rot. Bonds6

About N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide

N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide (PubChem CID 3556865) has the molecular formula C18H20Cl2N2O and a molecular weight of 351.28 g/mol. Its IUPAC name is N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide
PubChem CID3556865
Molecular FormulaC18H20Cl2N2O
Molecular Weight351.28 g/mol
Exact Mass350.10
IUPAC NameN-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide
SMILESN#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl
InChIInChI=1S/C18H20Cl2N2O/c19-17(20)18(23)22(13-14-7-2-1-3-8-14)16-11-5-4-9-15(16)10-6-12-21/h1-3,7-8,11,15,17H,4-6,9-10,13H2
InChIKeyBMUVJZGNCCIHSL-UHFFFAOYSA-N
XLogP4.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide?
The IUPAC name of N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide (CID 3556865) is N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide?
The canonical SMILES for N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide is N#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl.
What is the InChIKey of N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide?
The InChIKey is BMUVJZGNCCIHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O/c19-17(20)18(23)22(13-14-7-2-1-3-8-14)16-11-5-4-9-15(16)10-6-12-21/h1-3,7-8,11,15,17H,4-6,9-10,13H2.
What are the key properties of N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide?
N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide has a molecular weight of 351.28 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dichloro-N-[6-(2-cyanoethyl)cyclohexen-1-yl]acetamide is sourced from PubChem (CID 3556865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).