4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C22H29N3O3 — CID 134020958

IUPAC4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C22H29N3O3/c1-17(28-20-9-6-19(16-23)7-10-20)22(27)25-14-12-24(13-15-25)21(26)11-8-18-4-2-3-5-18/h6-7,9-10,17-18H,2-5,8,11-15H2,1H3
InChIKeyLHPDNQNBBNHGTD-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.97
Rot. Bonds6

About 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 134020958) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID134020958
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C22H29N3O3/c1-17(28-20-9-6-19(16-23)7-10-20)22(27)25-14-12-24(13-15-25)21(26)11-8-18-4-2-3-5-18/h6-7,9-10,17-18H,2-5,8,11-15H2,1H3
InChIKeyLHPDNQNBBNHGTD-UHFFFAOYSA-N
XLogP2.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546821
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 35623501
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
2-(4-cyanophenoxy)-N-[1-(cyclopentylmethyl)piperidin-4-yl]propanamide
CID 47083560
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 86986083

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 134020958) is 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is LHPDNQNBBNHGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-17(28-20-9-6-19(16-23)7-10-20)22(27)25-14-12-24(13-15-25)21(26)11-8-18-4-2-3-5-18/h6-7,9-10,17-18H,2-5,8,11-15H2,1H3.
What are the key properties of 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 383.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 134020958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).