3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one

C14H29N3O — CID 20796063

IUPAC3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one
SMILESCC(C)NCCN1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C14H29N3O/c1-12(2)14(18)11-17-9-7-16(8-10-17)6-5-15-13(3)4/h12-13,15H,5-11H2,1-4H3
InChIKeyVRKGYRHBTRMSQZ-UHFFFAOYSA-N
MW255.41 g/mol
LogP0.83
Rot. Bonds7

About 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one

3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one (PubChem CID 20796063) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one
PubChem CID20796063
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one
SMILESCC(C)NCCN1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C14H29N3O/c1-12(2)14(18)11-17-9-7-16(8-10-17)6-5-15-13(3)4/h12-13,15H,5-11H2,1-4H3
InChIKeyVRKGYRHBTRMSQZ-UHFFFAOYSA-N
XLogP0.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one (CID 20796063) is 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one is CC(C)NCCN1CCN(CC(=O)C(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one?
The InChIKey is VRKGYRHBTRMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-12(2)14(18)11-17-9-7-16(8-10-17)6-5-15-13(3)4/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one?
3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one has a molecular weight of 255.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 20796063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).