4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile

C20H27N3O2 — CID 18456474

IUPAC4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile
SMILESCC(C)(C1CC1)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H27N3O2/c1-20(2,17-5-6-17)23-12-10-22(11-13-23)19(24)9-14-25-18-7-3-16(15-21)4-8-18/h3-4,7-8,17H,5-6,9-14H2,1-2H3
InChIKeyUFQGZZLHXCQGSC-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.66
Rot. Bonds6

About 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile

4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile (PubChem CID 18456474) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile
PubChem CID18456474
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile
SMILESCC(C)(C1CC1)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H27N3O2/c1-20(2,17-5-6-17)23-12-10-22(11-13-23)19(24)9-14-25-18-7-3-16(15-21)4-8-18/h3-4,7-8,17H,5-6,9-14H2,1-2H3
InChIKeyUFQGZZLHXCQGSC-UHFFFAOYSA-N
XLogP2.66
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
1-(3-phenoxypropanoyl)piperidine-4-carbonitrile
CID 39359717
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
N-[4-[3-(4-cyanophenoxy)propoxy]phenyl]-N,2,2-trimethylpropanamide
CID 112827984
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-1-one
CID 134005471
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile (CID 18456474) is 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile is CC(C)(C1CC1)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile?
The InChIKey is UFQGZZLHXCQGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,17-5-6-17)23-12-10-22(11-13-23)19(24)9-14-25-18-7-3-16(15-21)4-8-18/h3-4,7-8,17H,5-6,9-14H2,1-2H3.
What are the key properties of 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile?
4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile is sourced from PubChem (CID 18456474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).