2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide

C22H34N6O2 — CID 135233555

IUPAC2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide
SMILESCN(N=O)c1nc(C2CCC(C)(C)C(NC(=O)CC#N)C2)ccc1NCC(C)(C)C
InChIInChI=1S/C22H34N6O2/c1-21(2,3)14-24-17-8-7-16(25-20(17)28(6)27-30)15-9-11-22(4,5)18(13-15)26-19(29)10-12-23/h7-8,15,18,24H,9-11,13-14H2,1-6H3,(H,26,29)
InChIKeyJJDMLMFCCVZCJA-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.35
Rot. Bonds7

About 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide

2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide (PubChem CID 135233555) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide
PubChem CID135233555
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide
SMILESCN(N=O)c1nc(C2CCC(C)(C)C(NC(=O)CC#N)C2)ccc1NCC(C)(C)C
InChIInChI=1S/C22H34N6O2/c1-21(2,3)14-24-17-8-7-16(25-20(17)28(6)27-30)15-9-11-22(4,5)18(13-15)26-19(29)10-12-23/h7-8,15,18,24H,9-11,13-14H2,1-6H3,(H,26,29)
InChIKeyJJDMLMFCCVZCJA-UHFFFAOYSA-N
XLogP4.35
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide (CID 135233555) is 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide is CN(N=O)c1nc(C2CCC(C)(C)C(NC(=O)CC#N)C2)ccc1NCC(C)(C)C.
What is the InChIKey of 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide?
The InChIKey is JJDMLMFCCVZCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-21(2,3)14-24-17-8-7-16(25-20(17)28(6)27-30)15-9-11-22(4,5)18(13-15)26-19(29)10-12-23/h7-8,15,18,24H,9-11,13-14H2,1-6H3,(H,26,29).
What are the key properties of 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide?
2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide has a molecular weight of 414.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[5-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]-2,2-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 135233555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).