N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide

C22H34N2O — CID 143062693

IUPACN-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide
SMILESCC1(C)C=CC=C2CCN(CCC3CCC(NC=O)CC3)CCC2=C1
InChIInChI=1S/C22H34N2O/c1-22(2)12-3-4-19-10-14-24(15-11-20(19)16-22)13-9-18-5-7-21(8-6-18)23-17-25/h3-4,12,16-18,21H,5-11,13-15H2,1-2H3,(H,23,25)
InChIKeyJRIMJNYZPMIWKX-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.23
Rot. Bonds5

About N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide

N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide (PubChem CID 143062693) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide.

Molecular Properties

Compound NameN-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide
PubChem CID143062693
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC NameN-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide
SMILESCC1(C)C=CC=C2CCN(CCC3CCC(NC=O)CC3)CCC2=C1
InChIInChI=1S/C22H34N2O/c1-22(2)12-3-4-19-10-14-24(15-11-20(19)16-22)13-9-18-5-7-21(8-6-18)23-17-25/h3-4,12,16-18,21H,5-11,13-15H2,1-2H3,(H,23,25)
InChIKeyJRIMJNYZPMIWKX-UHFFFAOYSA-N
XLogP4.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide?
The IUPAC name of N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide (CID 143062693) is N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide.
What is the SMILES notation for N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide?
The canonical SMILES for N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide is CC1(C)C=CC=C2CCN(CCC3CCC(NC=O)CC3)CCC2=C1.
What is the InChIKey of N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide?
The InChIKey is JRIMJNYZPMIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-22(2)12-3-4-19-10-14-24(15-11-20(19)16-22)13-9-18-5-7-21(8-6-18)23-17-25/h3-4,12,16-18,21H,5-11,13-15H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide?
N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide has a molecular weight of 342.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]formamide is sourced from PubChem (CID 143062693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).