2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C21H21N3O4 — CID 110349985

IUPAC2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-26-17-5-2-15(3-6-17)18(13-22)23-8-10-24(11-9-23)21(25)16-4-7-19-20(12-16)28-14-27-19/h2-7,12,18H,8-11,14H2,1H3
InChIKeyILJWECKJLQWFRL-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.45
Rot. Bonds4

About 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 110349985) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID110349985
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-26-17-5-2-15(3-6-17)18(13-22)23-8-10-24(11-9-23)21(25)16-4-7-19-20(12-16)28-14-27-19/h2-7,12,18H,8-11,14H2,1H3
InChIKeyILJWECKJLQWFRL-UHFFFAOYSA-N
XLogP2.45
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-(1,3-benzodioxol-5-yl)-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetonitrile
CID 110350294
2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 110350304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 110349985) is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is ILJWECKJLQWFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-17-5-2-15(3-6-17)18(13-22)23-8-10-24(11-9-23)21(25)16-4-7-19-20(12-16)28-14-27-19/h2-7,12,18H,8-11,14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 379.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 110349985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).