2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide

C18H20ClN3O — CID 166423627

IUPAC2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide
SMILESN#Cc1cccc(CN(CC2(C#N)CCCCC2)C(=O)CCl)c1
InChIInChI=1S/C18H20ClN3O/c19-10-17(23)22(12-16-6-4-5-15(9-16)11-20)14-18(13-21)7-2-1-3-8-18/h4-6,9H,1-3,7-8,10,12,14H2
InChIKeyXDUKYSYPQVMQLQ-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.60
Rot. Bonds5

About 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide

2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide (PubChem CID 166423627) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide
PubChem CID166423627
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide
SMILESN#Cc1cccc(CN(CC2(C#N)CCCCC2)C(=O)CCl)c1
InChIInChI=1S/C18H20ClN3O/c19-10-17(23)22(12-16-6-4-5-15(9-16)11-20)14-18(13-21)7-2-1-3-8-18/h4-6,9H,1-3,7-8,10,12,14H2
InChIKeyXDUKYSYPQVMQLQ-UHFFFAOYSA-N
XLogP3.60
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide (CID 166423627) is 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide is N#Cc1cccc(CN(CC2(C#N)CCCCC2)C(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide?
The InChIKey is XDUKYSYPQVMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c19-10-17(23)22(12-16-6-4-5-15(9-16)11-20)14-18(13-21)7-2-1-3-8-18/h4-6,9H,1-3,7-8,10,12,14H2.
What are the key properties of 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide?
2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide has a molecular weight of 329.83 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-cyanocyclohexyl)methyl]-N-[(3-cyanophenyl)methyl]acetamide is sourced from PubChem (CID 166423627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).