2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile

C18H27N3O2 — CID 112540127

IUPAC2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
SMILESCCN1CCN(C(C#N)c2ccc(OC)c(OC(C)C)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-5-20-8-10-21(11-9-20)16(13-19)15-6-7-17(22-4)18(12-15)23-14(2)3/h6-7,12,14,16H,5,8-11H2,1-4H3
InChIKeyNQAAZSDWRBJZCB-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.68
Rot. Bonds6

About 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile

2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile (PubChem CID 112540127) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
PubChem CID112540127
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
SMILESCCN1CCN(C(C#N)c2ccc(OC)c(OC(C)C)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-5-20-8-10-21(11-9-20)16(13-19)15-6-7-17(22-4)18(12-15)23-14(2)3/h6-7,12,14,16H,5,8-11H2,1-4H3
InChIKeyNQAAZSDWRBJZCB-UHFFFAOYSA-N
XLogP2.68
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979892
2-[4-(diethylamino)phenyl]-2-(4-ethylpiperazin-1-yl)acetonitrile
CID 83978229
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4-ethylpiperazine
CID 30982426

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile (CID 112540127) is 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile is CCN1CCN(C(C#N)c2ccc(OC)c(OC(C)C)c2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile?
The InChIKey is NQAAZSDWRBJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-20-8-10-21(11-9-20)16(13-19)15-6-7-17(22-4)18(12-15)23-14(2)3/h6-7,12,14,16H,5,8-11H2,1-4H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile?
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile has a molecular weight of 317.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile is sourced from PubChem (CID 112540127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).