2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile

C19H29N3O — CID 112540245

IUPAC2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2ccc(OCC(C)C)cc2)CC1
InChIInChI=1S/C19H29N3O/c1-4-9-21-10-12-22(13-11-21)19(14-20)17-5-7-18(8-6-17)23-15-16(2)3/h5-8,16,19H,4,9-13,15H2,1-3H3
InChIKeyXBUFLZINHFIPMI-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile

2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile (PubChem CID 112540245) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile
PubChem CID112540245
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2ccc(OCC(C)C)cc2)CC1
InChIInChI=1S/C19H29N3O/c1-4-9-21-10-12-22(13-11-21)19(14-20)17-5-7-18(8-6-17)23-15-16(2)3/h5-8,16,19H,4,9-13,15H2,1-3H3
InChIKeyXBUFLZINHFIPMI-UHFFFAOYSA-N
XLogP3.31
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile (CID 112540245) is 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile is CCCN1CCN(C(C#N)c2ccc(OCC(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile?
The InChIKey is XBUFLZINHFIPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-4-9-21-10-12-22(13-11-21)19(14-20)17-5-7-18(8-6-17)23-15-16(2)3/h5-8,16,19H,4,9-13,15H2,1-3H3.
What are the key properties of 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile?
2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile has a molecular weight of 315.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).