2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C18H32N4O2 — CID 84595573

IUPAC2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)CN(C)CC2CCCC2O)CC1
InChIInChI=1S/C18H32N4O2/c1-14(2)16(11-19)21-7-9-22(10-8-21)18(24)13-20(3)12-15-5-4-6-17(15)23/h14-17,23H,4-10,12-13H2,1-3H3
InChIKeyCLPGGWUBFSEBRY-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.77
Rot. Bonds6

About 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 84595573) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID84595573
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)CN(C)CC2CCCC2O)CC1
InChIInChI=1S/C18H32N4O2/c1-14(2)16(11-19)21-7-9-22(10-8-21)18(24)13-20(3)12-15-5-4-6-17(15)23/h14-17,23H,4-10,12-13H2,1-3H3
InChIKeyCLPGGWUBFSEBRY-UHFFFAOYSA-N
XLogP0.77
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 84595573) is 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)CN(C)CC2CCCC2O)CC1.
What is the InChIKey of 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is CLPGGWUBFSEBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-14(2)16(11-19)21-7-9-22(10-8-21)18(24)13-20(3)12-15-5-4-6-17(15)23/h14-17,23H,4-10,12-13H2,1-3H3.
What are the key properties of 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 336.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 84595573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).