[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H28N4O — CID 95325754

IUPAC[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1ccnc1CN1CCCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C18H28N4O/c1-2-21-12-9-19-17(21)15-20-10-6-11-22(14-13-20)18(23)16-7-4-3-5-8-16/h3-4,9,12,16H,2,5-8,10-11,13-15H2,1H3/t16-/m0/s1
InChIKeyVZVSFOFHZADTCT-INIZCTEOSA-N
MW316.45 g/mol
LogP2.29
Rot. Bonds4

About [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95325754) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID95325754
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1ccnc1CN1CCCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C18H28N4O/c1-2-21-12-9-19-17(21)15-20-10-6-11-22(14-13-20)18(23)16-7-4-3-5-8-16/h3-4,9,12,16H,2,5-8,10-11,13-15H2,1H3/t16-/m0/s1
InChIKeyVZVSFOFHZADTCT-INIZCTEOSA-N
XLogP2.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

cyclohex-3-en-1-yl-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561708
4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633
4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279338
(2R)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95280328
(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325276
[(3R)-1-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95220320
4-[(1-ethylimidazol-2-yl)methyl]-N-(1,2-thiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 138025789
4-[4-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,4-diazepane-1-carbonyl]-1-methylpyrrolidin-2-one
CID 134705172
cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 71790603
(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol
CID 107226188
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 95336356
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methanol
CID 62735695

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 95325754) is [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is CCn1ccnc1CN1CCCN(C(=O)[C@H]2CC=CCC2)CC1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VZVSFOFHZADTCT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-21-12-9-19-17(21)15-20-10-6-11-22(14-13-20)18(23)16-7-4-3-5-8-16/h3-4,9,12,16H,2,5-8,10-11,13-15H2,1H3/t16-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 316.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95325754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).