3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile

C16H30N4 — CID 63913794

IUPAC3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(CN1CCN(C(C)CC)CC1)C1CC1
InChIInChI=1S/C16H30N4/c1-4-14(3)20-10-8-19(9-11-20)13-16(12-17,18-5-2)15-6-7-15/h14-15,18H,4-11,13H2,1-3H3
InChIKeyYCFNXABSJHSDOR-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.68
Rot. Bonds7

About 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile

3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile (PubChem CID 63913794) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile
PubChem CID63913794
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(CN1CCN(C(C)CC)CC1)C1CC1
InChIInChI=1S/C16H30N4/c1-4-14(3)20-10-8-19(9-11-20)13-16(12-17,18-5-2)15-6-7-15/h14-15,18H,4-11,13H2,1-3H3
InChIKeyYCFNXABSJHSDOR-UHFFFAOYSA-N
XLogP1.68
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile (CID 63913794) is 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile.
What is the SMILES notation for 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The canonical SMILES for 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile is CCNC(C#N)(CN1CCN(C(C)CC)CC1)C1CC1.
What is the InChIKey of 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile?
The InChIKey is YCFNXABSJHSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-14(3)20-10-8-19(9-11-20)13-16(12-17,18-5-2)15-6-7-15/h14-15,18H,4-11,13H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile?
3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile has a molecular weight of 278.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylpiperazin-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile is sourced from PubChem (CID 63913794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).