4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C20H25N3O — CID 37279338

IUPAC4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C20H25N3O/c21-15-17-7-9-18(10-8-17)16-22-11-4-12-23(14-13-22)20(24)19-5-2-1-3-6-19/h1-2,7-10,19H,3-6,11-14,16H2/t19-/m0/s1
InChIKeyXZELZQVXCAMEMT-IBGZPJMESA-N
MW323.44 g/mol
LogP2.95
Rot. Bonds3

About 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37279338) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37279338
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C20H25N3O/c21-15-17-7-9-18(10-8-17)16-22-11-4-12-23(14-13-22)20(24)19-5-2-1-3-6-19/h1-2,7-10,19H,3-6,11-14,16H2/t19-/m0/s1
InChIKeyXZELZQVXCAMEMT-IBGZPJMESA-N
XLogP2.95
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 86778101
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51279430
4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95402096
4-[[4-[(2S)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166340
4-[[4-[(2R)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166341
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
4-[[4-[(1S,2S)-2-ethoxycyclopropanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95572237
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37279338) is 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1.
What is the InChIKey of 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is XZELZQVXCAMEMT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O/c21-15-17-7-9-18(10-8-17)16-22-11-4-12-23(14-13-22)20(24)19-5-2-1-3-6-19/h1-2,7-10,19H,3-6,11-14,16H2/t19-/m0/s1.
What are the key properties of 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37279338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).