2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C18H37N5O — CID 57442388

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)CN2CCN(CCCN(C)C)CC2)CC1
InChIInChI=1S/C18H37N5O/c1-17(2)22-12-14-23(15-13-22)18(24)16-21-10-8-20(9-11-21)7-5-6-19(3)4/h17H,5-16H2,1-4H3
InChIKeyRQNKBBSEJMSQLB-UHFFFAOYSA-N
MW339.53 g/mol
LogP0.11
Rot. Bonds7

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 57442388) has the molecular formula C18H37N5O and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID57442388
Molecular FormulaC18H37N5O
Molecular Weight339.53 g/mol
Exact Mass339.30
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)CN2CCN(CCCN(C)C)CC2)CC1
InChIInChI=1S/C18H37N5O/c1-17(2)22-12-14-23(15-13-22)18(24)16-21-10-8-20(9-11-21)7-5-6-19(3)4/h17H,5-16H2,1-4H3
InChIKeyRQNKBBSEJMSQLB-UHFFFAOYSA-N
XLogP0.11
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 57442388) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)N1CCN(C(=O)CN2CCN(CCCN(C)C)CC2)CC1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RQNKBBSEJMSQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O/c1-17(2)22-12-14-23(15-13-22)18(24)16-21-10-8-20(9-11-21)7-5-6-19(3)4/h17H,5-16H2,1-4H3.
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 339.53 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).