4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile

C20H25N3O — CID 86778101

IUPAC4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)C3C4CCCCC43)CC2)cc1
InChIInChI=1S/C20H25N3O/c21-13-15-5-7-16(8-6-15)14-22-9-11-23(12-10-22)20(24)19-17-3-1-2-4-18(17)19/h5-8,17-19H,1-4,9-12,14H2
InChIKeyUTLYAVZTCASILB-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.64
Rot. Bonds3

About 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 86778101) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID86778101
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)C3C4CCCCC43)CC2)cc1
InChIInChI=1S/C20H25N3O/c21-13-15-5-7-16(8-6-15)14-22-9-11-23(12-10-22)20(24)19-17-3-1-2-4-18(17)19/h5-8,17-19H,1-4,9-12,14H2
InChIKeyUTLYAVZTCASILB-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51279430
4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile
CID 95907426
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
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
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 112813902
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 86778101) is 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)C3C4CCCCC43)CC2)cc1.
What is the InChIKey of 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UTLYAVZTCASILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c21-13-15-5-7-16(8-6-15)14-22-9-11-23(12-10-22)20(24)19-17-3-1-2-4-18(17)19/h5-8,17-19H,1-4,9-12,14H2.
What are the key properties of 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86778101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).