3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane

C17H30N4 — CID 64870713

IUPAC3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane
SMILESCc1nccn1CCN1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C17H30N4/c1-15-18-9-11-21(15)13-12-20-10-5-8-19-17(14-20)16-6-3-2-4-7-16/h9,11,16-17,19H,2-8,10,12-14H2,1H3
InChIKeyGGNIBEFODAFTRA-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.44
Rot. Bonds4

About 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane

3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane (PubChem CID 64870713) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane
PubChem CID64870713
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane
SMILESCc1nccn1CCN1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C17H30N4/c1-15-18-9-11-21(15)13-12-20-10-5-8-19-17(14-20)16-6-3-2-4-7-16/h9,11,16-17,19H,2-8,10,12-14H2,1H3
InChIKeyGGNIBEFODAFTRA-UHFFFAOYSA-N
XLogP2.44
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
CID 61225679
3-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-4-ol
CID 114502459
2-[2-[2-(2-methylimidazol-1-yl)ethoxy]ethyl]piperidine
CID 62342019
5-[(3-cyclohexyl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 64950734
1-[1-[2-(2-methylimidazol-1-yl)ethyl]azetidin-3-yl]piperazine
CID 66197162
2-cyclohexyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533668
1-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carbaldehyde
CID 62656814
3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64872103
2-[2-(3-cyclohexylpiperazin-1-yl)ethyl]-1,3-thiazole
CID 64953406
3-[(3-cyclohexyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole
CID 106408595
4-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-thiazole
CID 106043577
N-[[1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]propan-2-amine
CID 62592921

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane (CID 64870713) is 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane is Cc1nccn1CCN1CCCNC(C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane?
The InChIKey is GGNIBEFODAFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-15-18-9-11-21(15)13-12-20-10-5-8-19-17(14-20)16-6-3-2-4-7-16/h9,11,16-17,19H,2-8,10,12-14H2,1H3.
What are the key properties of 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane?
3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(2-methylimidazol-1-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64870713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).