2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile

C19H23N3O3 — CID 89375796

IUPAC2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc(C(=O)C2CCN(C3CCN(CC#N)C3=O)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-25-16-4-2-14(3-5-16)18(23)15-6-10-21(11-7-15)17-8-12-22(13-9-20)19(17)24/h2-5,15,17H,6-8,10-13H2,1H3
InChIKeyJIQJKIISVMSMDG-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.71
Rot. Bonds5

About 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile

2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile (PubChem CID 89375796) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile
PubChem CID89375796
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc(C(=O)C2CCN(C3CCN(CC#N)C3=O)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-25-16-4-2-14(3-5-16)18(23)15-6-10-21(11-7-15)17-8-12-22(13-9-20)19(17)24/h2-5,15,17H,6-8,10-13H2,1H3
InChIKeyJIQJKIISVMSMDG-UHFFFAOYSA-N
XLogP1.71
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one
CID 159348409
N-(5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-2-[(3R)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetamide
CID 71212285
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
3-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 25473522
[1-(3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 67993078
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 55500827
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 167750028
3-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925833
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 119276704
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile (CID 89375796) is 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile is COc1ccc(C(=O)C2CCN(C3CCN(CC#N)C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile?
The InChIKey is JIQJKIISVMSMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-16-4-2-14(3-5-16)18(23)15-6-10-21(11-7-15)17-8-12-22(13-9-20)19(17)24/h2-5,15,17H,6-8,10-13H2,1H3.
What are the key properties of 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile?
2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile has a molecular weight of 341.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 89375796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).