2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile

C19H21N3O — CID 112539509

IUPAC2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
SMILESCN1CCN(C(C#N)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H21N3O/c1-21-10-12-22(13-11-21)19(15-20)16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14,19H,10-13H2,1H3
InChIKeyRFPSBQKAAQPIRV-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile

2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile (PubChem CID 112539509) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
PubChem CID112539509
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
SMILESCN1CCN(C(C#N)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H21N3O/c1-21-10-12-22(13-11-21)19(15-20)16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14,19H,10-13H2,1H3
InChIKeyRFPSBQKAAQPIRV-UHFFFAOYSA-N
XLogP3.29
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 79980179
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105039
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-cyclopropyl-2-(3-phenoxyphenyl)acetonitrile
CID 158755181
1-benzhydryl-4-methylpiperazine
CID 6726
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile (CID 112539509) is 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile is CN1CCN(C(C#N)c2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile?
The InChIKey is RFPSBQKAAQPIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-21-10-12-22(13-11-21)19(15-20)16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14,19H,10-13H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile?
2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 112539509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).