2-(cyclohexylmethyl)-1H-1,4-diazepine

C12H18N2 — CID 141446801

IUPAC2-(cyclohexylmethyl)-1H-1,4-diazepine
SMILESC1=CNC(CC2CCCCC2)=CN=C1
InChIInChI=1S/C12H18N2/c1-2-5-11(6-3-1)9-12-10-13-7-4-8-14-12/h4,7-8,10-11,14H,1-3,5-6,9H2
InChIKeyFMDVIZDHNURKAY-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.99
Rot. Bonds2

About 2-(cyclohexylmethyl)-1H-1,4-diazepine

2-(cyclohexylmethyl)-1H-1,4-diazepine (PubChem CID 141446801) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1H-1,4-diazepine.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1H-1,4-diazepine
PubChem CID141446801
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-(cyclohexylmethyl)-1H-1,4-diazepine
SMILESC1=CNC(CC2CCCCC2)=CN=C1
InChIInChI=1S/C12H18N2/c1-2-5-11(6-3-1)9-12-10-13-7-4-8-14-12/h4,7-8,10-11,14H,1-3,5-6,9H2
InChIKeyFMDVIZDHNURKAY-UHFFFAOYSA-N
XLogP2.99
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1H-1,4-diazepine?
The IUPAC name of 2-(cyclohexylmethyl)-1H-1,4-diazepine (CID 141446801) is 2-(cyclohexylmethyl)-1H-1,4-diazepine.
What is the SMILES notation for 2-(cyclohexylmethyl)-1H-1,4-diazepine?
The canonical SMILES for 2-(cyclohexylmethyl)-1H-1,4-diazepine is C1=CNC(CC2CCCCC2)=CN=C1.
What is the InChIKey of 2-(cyclohexylmethyl)-1H-1,4-diazepine?
The InChIKey is FMDVIZDHNURKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-5-11(6-3-1)9-12-10-13-7-4-8-14-12/h4,7-8,10-11,14H,1-3,5-6,9H2.
What are the key properties of 2-(cyclohexylmethyl)-1H-1,4-diazepine?
2-(cyclohexylmethyl)-1H-1,4-diazepine has a molecular weight of 190.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1H-1,4-diazepine is sourced from PubChem (CID 141446801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).